N-[4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide

C25H36N2O3 — CID 18098208

IUPACN-[4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide
SMILESCc1cccc(OCCN(C)C(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H36N2O3/c1-18-5-3-6-22(11-18)30-10-9-27(2)23(28)7-4-8-26-24(29)25-15-19-12-20(16-25)14-21(13-19)17-25/h3,5-6,11,19-21H,4,7-10,12-17H2,1-2H3,(H,26,29)
InChIKeyPPAQBWGNIQBBPE-UHFFFAOYSA-N
MW412.57 g/mol
LogP3.95
Rot. Bonds9

About N-[4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide

N-[4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide (PubChem CID 18098208) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is N-[4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide
PubChem CID18098208
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC NameN-[4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide
SMILESCc1cccc(OCCN(C)C(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H36N2O3/c1-18-5-3-6-22(11-18)30-10-9-27(2)23(28)7-4-8-26-24(29)25-15-19-12-20(16-25)14-21(13-19)17-25/h3,5-6,11,19-21H,4,7-10,12-17H2,1-2H3,(H,26,29)
InChIKeyPPAQBWGNIQBBPE-UHFFFAOYSA-N
XLogP3.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutyl]furan-2-carboxamide
CID 51241859
N-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 60676013
2-(cyclopropylamino)-N-methyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 54872517
3-amino-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide;hydrochloride
CID 119274543
3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 54875471
phenyl 4-(adamantane-1-carbonylamino)butanoate
CID 18281096
N-[3-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 18093718
N-(2-aminoethyl)-N-methyl-3-(3-methylphenoxy)propanamide
CID 55149658
N-methyl-5-(3-methylphenoxy)-N-(3,3,3-trifluoropropyl)pentanamide
CID 86841292
2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid
CID 65302126
2,2-dimethyl-N-[2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-2-oxoethyl]propanamide
CID 31666859
5-amino-N,4-dimethyl-N-[2-(3-methylphenoxy)ethyl]pentanamide
CID 82011195

Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide (CID 18098208) is N-[4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide is Cc1cccc(OCCN(C)C(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide?
The InChIKey is PPAQBWGNIQBBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-18-5-3-6-22(11-18)30-10-9-27(2)23(28)7-4-8-26-24(29)25-15-19-12-20(16-25)14-21(13-19)17-25/h3,5-6,11,19-21H,4,7-10,12-17H2,1-2H3,(H,26,29).
What are the key properties of N-[4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide?
N-[4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide has a molecular weight of 412.57 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide is sourced from PubChem (CID 18098208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).