4-methoxy-N,N-dimethylaniline;N-(4-methoxyphenyl)-N-methylformamide;1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]sulfanyl-3-(1-phenylpropan-2-yl)urea

C37H47N5O5S — CID 145176048

IUPAC4-methoxy-N,N-dimethylaniline;N-(4-methoxyphenyl)-N-methylformamide;1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]sulfanyl-3-(1-phenylpropan-2-yl)urea
SMILESCC(Cc1ccccc1)NC(=O)NSN[C@H](C=O)Cc1ccccc1.COc1ccc(N(C)C)cc1.COc1ccc(N(C)C=O)cc1
InChIInChI=1S/C19H23N3O2S.C9H11NO2.C9H13NO/c1-15(12-16-8-4-2-5-9-16)20-19(24)22-25-21-18(14-23)13-17-10-6-3-7-11-17;1-10(7-11)8-3-5-9(12-2)6-4-8;1-10(2)8-4-6-9(11-3)7-5-8/h2-11,14-15,18,21H,12-13H2,1H3,(H2,20,22,24);3-7H,1-2H3;4-7H,1-3H3/t15?,18-;;/m0../s1
InChIKeyKIUGDBSQXZHGHH-NWDDPRCASA-N
MW673.88 g/mol
LogP5.93
Rot. Bonds14

About 4-methoxy-N,N-dimethylaniline;N-(4-methoxyphenyl)-N-methylformamide;1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]sulfanyl-3-(1-phenylpropan-2-yl)urea

4-methoxy-N,N-dimethylaniline;N-(4-methoxyphenyl)-N-methylformamide;1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]sulfanyl-3-(1-phenylpropan-2-yl)urea (PubChem CID 145176048) has the molecular formula C37H47N5O5S and a molecular weight of 673.88 g/mol. Its IUPAC name is 4-methoxy-N,N-dimethylaniline;N-(4-methoxyphenyl)-N-methylformamide;1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]sulfanyl-3-(1-phenylpropan-2-yl)urea.

Molecular Properties

Compound Name4-methoxy-N,N-dimethylaniline;N-(4-methoxyphenyl)-N-methylformamide;1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]sulfanyl-3-(1-phenylpropan-2-yl)urea
PubChem CID145176048
Molecular FormulaC37H47N5O5S
Molecular Weight673.88 g/mol
Exact Mass673.33
IUPAC Name4-methoxy-N,N-dimethylaniline;N-(4-methoxyphenyl)-N-methylformamide;1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]sulfanyl-3-(1-phenylpropan-2-yl)urea
SMILESCC(Cc1ccccc1)NC(=O)NSN[C@H](C=O)Cc1ccccc1.COc1ccc(N(C)C)cc1.COc1ccc(N(C)C=O)cc1
InChIInChI=1S/C19H23N3O2S.C9H11NO2.C9H13NO/c1-15(12-16-8-4-2-5-9-16)20-19(24)22-25-21-18(14-23)13-17-10-6-3-7-11-17;1-10(7-11)8-3-5-9(12-2)6-4-8;1-10(2)8-4-6-9(11-3)7-5-8/h2-11,14-15,18,21H,12-13H2,1H3,(H2,20,22,24);3-7H,1-2H3;4-7H,1-3H3/t15?,18-;;/m0../s1
InChIKeyKIUGDBSQXZHGHH-NWDDPRCASA-N
XLogP5.93
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.88
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-oxoethylamino)sulfanyl-3-(1-phenylpropan-2-yl)urea
CID 145175937
N-[4-[(1-phenylpropan-2-ylcarbamoylamino)sulfanylamino]phenyl]formamide
CID 145175525
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
(E)-3-(4-methoxyphenyl)-N-[(2R)-1-phenylpropan-2-yl]prop-2-enamide
CID 757128
1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea
CID 145175412
phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56836695
(2S)-3-(3,5-difluorophenyl)-2-(ethylsulfanylamino)-N-(4-methoxyphenyl)-N-methylpropanamide;1-(3,5-difluorophenyl)-N-methylpropan-2-amine;ethane;hydrogen peroxide;N-(4-methoxyphenyl)-N-methylformamide
CID 145175768
6-methoxy-N-(1-phenylpropan-2-yl)naphthalene-2-carboxamide
CID 142841274
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
(2S)-2-acetamido-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 144836010
(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide
CID 122647392
methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
CID 27228197

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,N-dimethylaniline;N-(4-methoxyphenyl)-N-methylformamide;1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]sulfanyl-3-(1-phenylpropan-2-yl)urea?
The IUPAC name of 4-methoxy-N,N-dimethylaniline;N-(4-methoxyphenyl)-N-methylformamide;1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]sulfanyl-3-(1-phenylpropan-2-yl)urea (CID 145176048) is 4-methoxy-N,N-dimethylaniline;N-(4-methoxyphenyl)-N-methylformamide;1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]sulfanyl-3-(1-phenylpropan-2-yl)urea.
What is the SMILES notation for 4-methoxy-N,N-dimethylaniline;N-(4-methoxyphenyl)-N-methylformamide;1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]sulfanyl-3-(1-phenylpropan-2-yl)urea?
The canonical SMILES for 4-methoxy-N,N-dimethylaniline;N-(4-methoxyphenyl)-N-methylformamide;1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]sulfanyl-3-(1-phenylpropan-2-yl)urea is CC(Cc1ccccc1)NC(=O)NSN[C@H](C=O)Cc1ccccc1.COc1ccc(N(C)C)cc1.COc1ccc(N(C)C=O)cc1.
What is the InChIKey of 4-methoxy-N,N-dimethylaniline;N-(4-methoxyphenyl)-N-methylformamide;1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]sulfanyl-3-(1-phenylpropan-2-yl)urea?
The InChIKey is KIUGDBSQXZHGHH-NWDDPRCASA-N. The full InChI is InChI=1S/C19H23N3O2S.C9H11NO2.C9H13NO/c1-15(12-16-8-4-2-5-9-16)20-19(24)22-25-21-18(14-23)13-17-10-6-3-7-11-17;1-10(7-11)8-3-5-9(12-2)6-4-8;1-10(2)8-4-6-9(11-3)7-5-8/h2-11,14-15,18,21H,12-13H2,1H3,(H2,20,22,24);3-7H,1-2H3;4-7H,1-3H3/t15?,18-;;/m0../s1.
What are the key properties of 4-methoxy-N,N-dimethylaniline;N-(4-methoxyphenyl)-N-methylformamide;1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]sulfanyl-3-(1-phenylpropan-2-yl)urea?
4-methoxy-N,N-dimethylaniline;N-(4-methoxyphenyl)-N-methylformamide;1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]sulfanyl-3-(1-phenylpropan-2-yl)urea has a molecular weight of 673.88 g/mol, XLogP of 5.93, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,N-dimethylaniline;N-(4-methoxyphenyl)-N-methylformamide;1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]sulfanyl-3-(1-phenylpropan-2-yl)urea is sourced from PubChem (CID 145176048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).