ethane;2-[[methyl(propyl)carbamoyl]amino]acetic acid;3-phenylbenzaldehyde;1,4-xylene

C30H40N2O4 — CID 143161912

IUPACethane;2-[[methyl(propyl)carbamoyl]amino]acetic acid;3-phenylbenzaldehyde;1,4-xylene
SMILESCC.CCCN(C)C(=O)NCC(=O)O.Cc1ccc(C)cc1.O=Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C13H10O.C8H10.C7H14N2O3.C2H6/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12;1-7-3-5-8(2)6-4-7;1-3-4-9(2)7(12)8-5-6(10)11;1-2/h1-10H;3-6H,1-2H3;3-5H2,1-2H3,(H,8,12)(H,10,11);1-2H3
InChIKeyCTXWXRDNWDGDFD-UHFFFAOYSA-N
MW492.66 g/mol
LogP6.62
Rot. Bonds6

About ethane;2-[[methyl(propyl)carbamoyl]amino]acetic acid;3-phenylbenzaldehyde;1,4-xylene

ethane;2-[[methyl(propyl)carbamoyl]amino]acetic acid;3-phenylbenzaldehyde;1,4-xylene (PubChem CID 143161912) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is ethane;2-[[methyl(propyl)carbamoyl]amino]acetic acid;3-phenylbenzaldehyde;1,4-xylene.

Molecular Properties

Compound Nameethane;2-[[methyl(propyl)carbamoyl]amino]acetic acid;3-phenylbenzaldehyde;1,4-xylene
PubChem CID143161912
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Nameethane;2-[[methyl(propyl)carbamoyl]amino]acetic acid;3-phenylbenzaldehyde;1,4-xylene
SMILESCC.CCCN(C)C(=O)NCC(=O)O.Cc1ccc(C)cc1.O=Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C13H10O.C8H10.C7H14N2O3.C2H6/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12;1-7-3-5-8(2)6-4-7;1-3-4-9(2)7(12)8-5-6(10)11;1-2/h1-10H;3-6H,1-2H3;3-5H2,1-2H3,(H,8,12)(H,10,11);1-2H3
InChIKeyCTXWXRDNWDGDFD-UHFFFAOYSA-N
XLogP6.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethane;1-methyl-3-(4-methylphenyl)-1-propylurea
CID 142207328
2-[[butyl(methyl)carbamoyl]amino]acetic acid
CID 28507820
(E)-N-methyl-3-(4-phenylphenyl)-N-propylprop-2-enamide
CID 18737343
3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid
CID 122037165
3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid
CID 122000215
N-ethyl-N-methyl-3-(4-methylphenyl)benzamide
CID 145356700
1-methyl-1-(3-phenylphenyl)-3-propylurea
CID 141125806
2-[[3-(3-ethylphenoxy)propyl-methylcarbamoyl]amino]acetic acid
CID 121498185
4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)benzaldehyde
CID 102447385
1-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]-1-propylurea
CID 86867283
methyl 3-[4-(3-formylphenyl)phenyl]propanoate
CID 88941399
3-(N-ethylanilino)benzaldehyde
CID 139661006

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[methyl(propyl)carbamoyl]amino]acetic acid;3-phenylbenzaldehyde;1,4-xylene?
The IUPAC name of ethane;2-[[methyl(propyl)carbamoyl]amino]acetic acid;3-phenylbenzaldehyde;1,4-xylene (CID 143161912) is ethane;2-[[methyl(propyl)carbamoyl]amino]acetic acid;3-phenylbenzaldehyde;1,4-xylene.
What is the SMILES notation for ethane;2-[[methyl(propyl)carbamoyl]amino]acetic acid;3-phenylbenzaldehyde;1,4-xylene?
The canonical SMILES for ethane;2-[[methyl(propyl)carbamoyl]amino]acetic acid;3-phenylbenzaldehyde;1,4-xylene is CC.CCCN(C)C(=O)NCC(=O)O.Cc1ccc(C)cc1.O=Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of ethane;2-[[methyl(propyl)carbamoyl]amino]acetic acid;3-phenylbenzaldehyde;1,4-xylene?
The InChIKey is CTXWXRDNWDGDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O.C8H10.C7H14N2O3.C2H6/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12;1-7-3-5-8(2)6-4-7;1-3-4-9(2)7(12)8-5-6(10)11;1-2/h1-10H;3-6H,1-2H3;3-5H2,1-2H3,(H,8,12)(H,10,11);1-2H3.
What are the key properties of ethane;2-[[methyl(propyl)carbamoyl]amino]acetic acid;3-phenylbenzaldehyde;1,4-xylene?
ethane;2-[[methyl(propyl)carbamoyl]amino]acetic acid;3-phenylbenzaldehyde;1,4-xylene has a molecular weight of 492.66 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[methyl(propyl)carbamoyl]amino]acetic acid;3-phenylbenzaldehyde;1,4-xylene is sourced from PubChem (CID 143161912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).