N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide

C27H39N3O2 — CID 34739578

IUPACN-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
SMILESCc1ccccc1CN1CCCN(C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C27H39N3O2/c1-20-5-2-3-6-24(20)19-29-9-4-10-30(12-11-29)25(31)7-8-28-26(32)27-16-21-13-22(17-27)15-23(14-21)18-27/h2-3,5-6,21-23H,4,7-19H2,1H3,(H,28,32)
InChIKeyNDKPBUIUFJITQN-UHFFFAOYSA-N
MW437.63 g/mol
LogP3.75
Rot. Bonds6

About N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 34739578) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID34739578
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC NameN-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
SMILESCc1ccccc1CN1CCCN(C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C27H39N3O2/c1-20-5-2-3-6-24(20)19-29-9-4-10-30(12-11-29)25(31)7-8-28-26(32)27-16-21-13-22(17-27)15-23(14-21)18-27/h2-3,5-6,21-23H,4,7-19H2,1H3,(H,28,32)
InChIKeyNDKPBUIUFJITQN-UHFFFAOYSA-N
XLogP3.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 86905528
N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 38991392
N-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 87029790
N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]adamantane-1-carboxamide
CID 18190949
N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 37016302
trans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 52525464
5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 56808778
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 46585088
N-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide
CID 38987723
[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]urea
CID 9162651
N-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide
CID 37033363
1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
CID 30345483

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide (CID 34739578) is N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide is Cc1ccccc1CN1CCCN(C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is NDKPBUIUFJITQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-20-5-2-3-6-24(20)19-29-9-4-10-30(12-11-29)25(31)7-8-28-26(32)27-16-21-13-22(17-27)15-23(14-21)18-27/h2-3,5-6,21-23H,4,7-19H2,1H3,(H,28,32).
What are the key properties of N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 437.63 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 34739578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).