N-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-4-oxobutyl]adamantane-1-carboxamide

C27H39N3O3 — CID 31446028

IUPACN-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-4-oxobutyl]adamantane-1-carboxamide
SMILESO=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C27H39N3O3/c31-25(29-18-20-3-5-21(6-4-20)19-30-8-10-33-11-9-30)2-1-7-28-26(32)27-15-22-12-23(16-27)14-24(13-22)17-27/h3-6,22-24H,1-2,7-19H2,(H,28,32)(H,29,31)
InChIKeyYDTYZFPWWAEMKS-UHFFFAOYSA-N
MW453.63 g/mol
LogP3.25
Rot. Bonds9

About N-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-4-oxobutyl]adamantane-1-carboxamide

N-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-4-oxobutyl]adamantane-1-carboxamide (PubChem CID 31446028) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-4-oxobutyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-4-oxobutyl]adamantane-1-carboxamide
PubChem CID31446028
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC NameN-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-4-oxobutyl]adamantane-1-carboxamide
SMILESO=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C27H39N3O3/c31-25(29-18-20-3-5-21(6-4-20)19-30-8-10-33-11-9-30)2-1-7-28-26(32)27-15-22-12-23(16-27)14-24(13-22)17-27/h3-6,22-24H,1-2,7-19H2,(H,28,32)(H,29,31)
InChIKeyYDTYZFPWWAEMKS-UHFFFAOYSA-N
XLogP3.25
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-4-oxobutyl]adamantane-1-carboxamide
CID 24505107
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide
CID 27889825
N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide
CID 2862149
4-(4-methoxyphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
CID 27890430
N-[4-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]butyl]cyclopropanecarboxamide
CID 39994439
N-(1-adamantylmethyl)-4-(morpholin-4-ylmethyl)benzamide
CID 9047114
N-[3-oxo-3-[(4-piperidin-1-ylsulfonylphenyl)methylamino]propyl]adamantane-1-carboxamide
CID 55381458
4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119835753
4-(methylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836186
2-(4-methylpiperidin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 8558402
N-[4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 38046570
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1-pyridinyl)propanamide
CID 78863438

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-4-oxobutyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-4-oxobutyl]adamantane-1-carboxamide (CID 31446028) is N-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-4-oxobutyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-4-oxobutyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-4-oxobutyl]adamantane-1-carboxamide is O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of N-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-4-oxobutyl]adamantane-1-carboxamide?
The InChIKey is YDTYZFPWWAEMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c31-25(29-18-20-3-5-21(6-4-20)19-30-8-10-33-11-9-30)2-1-7-28-26(32)27-15-22-12-23(16-27)14-24(13-22)17-27/h3-6,22-24H,1-2,7-19H2,(H,28,32)(H,29,31).
What are the key properties of N-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-4-oxobutyl]adamantane-1-carboxamide?
N-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-4-oxobutyl]adamantane-1-carboxamide has a molecular weight of 453.63 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-4-oxobutyl]adamantane-1-carboxamide is sourced from PubChem (CID 31446028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).