N-[5-(aminomethylideneamino)-6-[(4-methyl-2-oxochromen-7-yl)amino]-6-oxohexyl]tetradecanamide

C31H48N4O4 — CID 123495090

IUPACN-[5-(aminomethylideneamino)-6-[(4-methyl-2-oxochromen-7-yl)amino]-6-oxohexyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NCCCCC(/N=C/N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C31H48N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-17-29(36)33-20-15-14-16-27(34-23-32)31(38)35-25-18-19-26-24(2)21-30(37)39-28(26)22-25/h18-19,21-23,27H,3-17,20H2,1-2H3,(H2,32,34)(H,33,36)(H,35,38)
InChIKeyVXQHQDTYEHQDKG-UHFFFAOYSA-N
MW540.75 g/mol
LogP6.38
Rot. Bonds20

About N-[5-(aminomethylideneamino)-6-[(4-methyl-2-oxochromen-7-yl)amino]-6-oxohexyl]tetradecanamide

N-[5-(aminomethylideneamino)-6-[(4-methyl-2-oxochromen-7-yl)amino]-6-oxohexyl]tetradecanamide (PubChem CID 123495090) has the molecular formula C31H48N4O4 and a molecular weight of 540.75 g/mol. Its IUPAC name is N-[5-(aminomethylideneamino)-6-[(4-methyl-2-oxochromen-7-yl)amino]-6-oxohexyl]tetradecanamide.

Molecular Properties

Compound NameN-[5-(aminomethylideneamino)-6-[(4-methyl-2-oxochromen-7-yl)amino]-6-oxohexyl]tetradecanamide
PubChem CID123495090
Molecular FormulaC31H48N4O4
Molecular Weight540.75 g/mol
Exact Mass540.37
IUPAC NameN-[5-(aminomethylideneamino)-6-[(4-methyl-2-oxochromen-7-yl)amino]-6-oxohexyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NCCCCC(/N=C/N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C31H48N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-17-29(36)33-20-15-14-16-27(34-23-32)31(38)35-25-18-19-26-24(2)21-30(37)39-28(26)22-25/h18-19,21-23,27H,3-17,20H2,1-2H3,(H2,32,34)(H,33,36)(H,35,38)
InChIKeyVXQHQDTYEHQDKG-UHFFFAOYSA-N
XLogP6.38
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-6-(dodecanoylamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate
CID 155513711
6-acetamido-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 10758804
1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650890
1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea
CID 19651148
N'-hydroxy-N-(4-methyl-2-oxochromen-7-yl)octanediamide
CID 53393956
(2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
CID 132916904
4-methyl-7-(pentylamino)chromen-2-one
CID 88996425
2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 74319438
2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 5141464
butyl N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 3690863
N-(4-methyl-2-oxochromen-7-yl)-2-phenylpentanamide
CID 16551195
(2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride
CID 129319301

Frequently Asked Questions

What is the IUPAC name of N-[5-(aminomethylideneamino)-6-[(4-methyl-2-oxochromen-7-yl)amino]-6-oxohexyl]tetradecanamide?
The IUPAC name of N-[5-(aminomethylideneamino)-6-[(4-methyl-2-oxochromen-7-yl)amino]-6-oxohexyl]tetradecanamide (CID 123495090) is N-[5-(aminomethylideneamino)-6-[(4-methyl-2-oxochromen-7-yl)amino]-6-oxohexyl]tetradecanamide.
What is the SMILES notation for N-[5-(aminomethylideneamino)-6-[(4-methyl-2-oxochromen-7-yl)amino]-6-oxohexyl]tetradecanamide?
The canonical SMILES for N-[5-(aminomethylideneamino)-6-[(4-methyl-2-oxochromen-7-yl)amino]-6-oxohexyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NCCCCC(/N=C/N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of N-[5-(aminomethylideneamino)-6-[(4-methyl-2-oxochromen-7-yl)amino]-6-oxohexyl]tetradecanamide?
The InChIKey is VXQHQDTYEHQDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-17-29(36)33-20-15-14-16-27(34-23-32)31(38)35-25-18-19-26-24(2)21-30(37)39-28(26)22-25/h18-19,21-23,27H,3-17,20H2,1-2H3,(H2,32,34)(H,33,36)(H,35,38).
What are the key properties of N-[5-(aminomethylideneamino)-6-[(4-methyl-2-oxochromen-7-yl)amino]-6-oxohexyl]tetradecanamide?
N-[5-(aminomethylideneamino)-6-[(4-methyl-2-oxochromen-7-yl)amino]-6-oxohexyl]tetradecanamide has a molecular weight of 540.75 g/mol, XLogP of 6.38, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(aminomethylideneamino)-6-[(4-methyl-2-oxochromen-7-yl)amino]-6-oxohexyl]tetradecanamide is sourced from PubChem (CID 123495090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).