N-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]adamantane-1-carboxamide

C24H34N2O5 — CID 9483406

IUPACN-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]adamantane-1-carboxamide
SMILESCOc1cc(CNC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OC
InChIInChI=1S/C24H34N2O5/c1-29-19-9-18(10-20(30-2)22(19)31-3)14-26-21(27)4-5-25-23(28)24-11-15-6-16(12-24)8-17(7-15)13-24/h9-10,15-17H,4-8,11-14H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyJNTFLFDBMDRROJ-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.05
Rot. Bonds9

About N-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]adamantane-1-carboxamide

N-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]adamantane-1-carboxamide (PubChem CID 9483406) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]adamantane-1-carboxamide
PubChem CID9483406
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC NameN-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]adamantane-1-carboxamide
SMILESCOc1cc(CNC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OC
InChIInChI=1S/C24H34N2O5/c1-29-19-9-18(10-20(30-2)22(19)31-3)14-26-21(27)4-5-25-23(28)24-11-15-6-16(12-24)8-17(7-15)13-24/h9-10,15-17H,4-8,11-14H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyJNTFLFDBMDRROJ-UHFFFAOYSA-N
XLogP3.05
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 30870609
N-[3-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 31835828
N-[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl]adamantane-1-carboxamide
CID 31340572
N-[3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 86950290
N-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]propanamide
CID 55769134
N-[3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-3-oxopropyl]adamantane-1-carboxamide
CID 9263320
4-(methylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 61273980
2-(cyclopropylmethylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 119691576
tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920619
3-(4-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 16574584
N-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 55407932
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8528675

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]adamantane-1-carboxamide (CID 9483406) is N-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]adamantane-1-carboxamide is COc1cc(CNC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OC.
What is the InChIKey of N-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]adamantane-1-carboxamide?
The InChIKey is JNTFLFDBMDRROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-29-19-9-18(10-20(30-2)22(19)31-3)14-26-21(27)4-5-25-23(28)24-11-15-6-16(12-24)8-17(7-15)13-24/h9-10,15-17H,4-8,11-14H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of N-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]adamantane-1-carboxamide?
N-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]adamantane-1-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]adamantane-1-carboxamide is sourced from PubChem (CID 9483406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).