methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate

C19H29N3O3 — CID 4908591

IUPACmethyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate
SMILESCOC(=O)C(NC(=O)Nc1ccc(N2CCC(C)CC2)cc1)C(C)C
InChIInChI=1S/C19H29N3O3/c1-13(2)17(18(23)25-4)21-19(24)20-15-5-7-16(8-6-15)22-11-9-14(3)10-12-22/h5-8,13-14,17H,9-12H2,1-4H3,(H2,20,21,24)
InChIKeyKQQZNWCHPMXCKM-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.24
Rot. Bonds5

About methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate

methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate (PubChem CID 4908591) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate
PubChem CID4908591
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Namemethyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate
SMILESCOC(=O)C(NC(=O)Nc1ccc(N2CCC(C)CC2)cc1)C(C)C
InChIInChI=1S/C19H29N3O3/c1-13(2)17(18(23)25-4)21-19(24)20-15-5-7-16(8-6-15)22-11-9-14(3)10-12-22/h5-8,13-14,17H,9-12H2,1-4H3,(H2,20,21,24)
InChIKeyKQQZNWCHPMXCKM-UHFFFAOYSA-N
XLogP3.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate
CID 4900081
2-amino-N-[4-(4-methylpiperidin-1-yl)phenyl]propanamide
CID 60719278
1-(3-chloro-4-methoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108991943
methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate
CID 61340214
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate
CID 663581
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108992539
N'-(4-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]oxamide
CID 108987256
tert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate
CID 97225791
1-(2-methoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108992011
1-(3-methoxypropyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108988147
methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate
CID 108992322
1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea
CID 99846624

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate (CID 4908591) is methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate is COC(=O)C(NC(=O)Nc1ccc(N2CCC(C)CC2)cc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate?
The InChIKey is KQQZNWCHPMXCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-13(2)17(18(23)25-4)21-19(24)20-15-5-7-16(8-6-15)22-11-9-14(3)10-12-22/h5-8,13-14,17H,9-12H2,1-4H3,(H2,20,21,24).
What are the key properties of methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate?
methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate has a molecular weight of 347.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate is sourced from PubChem (CID 4908591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).