N-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide

C26H37N3O2 — CID 87029790

IUPACN-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
SMILESCc1ccc(N2CCCN(C(=O)CCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C26H37N3O2/c1-19-3-5-23(6-4-19)28-9-2-10-29(12-11-28)24(30)7-8-27-25(31)26-16-20-13-21(17-26)15-22(14-20)18-26/h3-6,20-22H,2,7-18H2,1H3,(H,27,31)
InChIKeyRKUAEOJMKFRDMM-UHFFFAOYSA-N
MW423.60 g/mol
LogP3.76
Rot. Bonds5

About N-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 87029790) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID87029790
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC NameN-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
SMILESCc1ccc(N2CCCN(C(=O)CCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C26H37N3O2/c1-19-3-5-23(6-4-19)28-9-2-10-29(12-11-28)24(30)7-8-27-25(31)26-16-20-13-21(17-26)15-22(14-20)18-26/h3-6,20-22H,2,7-18H2,1H3,(H,27,31)
InChIKeyRKUAEOJMKFRDMM-UHFFFAOYSA-N
XLogP3.76
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 34739578
N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide
CID 27508752
N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 42038913
N-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 86905528
N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 55455916
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243803
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365770
1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 2957139
1-amino-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119870682
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone
CID 86955627
2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide
CID 3250438
N-[3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]adamantane-1-carboxamide
CID 86906203

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide (CID 87029790) is N-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide is Cc1ccc(N2CCCN(C(=O)CCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is RKUAEOJMKFRDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-19-3-5-23(6-4-19)28-9-2-10-29(12-11-28)24(30)7-8-27-25(31)26-16-20-13-21(17-26)15-22(14-20)18-26/h3-6,20-22H,2,7-18H2,1H3,(H,27,31).
What are the key properties of N-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 423.60 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 87029790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).