2-[[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide

C25H32N4O3 — CID 42862634

IUPAC2-[[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide
SMILESC=CCNC(=O)N1CCOC(CN2CCCN(C(=O)c3cccc4ccccc34)CC2)C1
InChIInChI=1S/C25H32N4O3/c1-2-11-26-25(31)29-16-17-32-21(19-29)18-27-12-6-13-28(15-14-27)24(30)23-10-5-8-20-7-3-4-9-22(20)23/h2-5,7-10,21H,1,6,11-19H2,(H,26,31)
InChIKeyZEYZRKPVWIPFJQ-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.58
Rot. Bonds5

About 2-[[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide

2-[[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide (PubChem CID 42862634) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide
PubChem CID42862634
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name2-[[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide
SMILESC=CCNC(=O)N1CCOC(CN2CCCN(C(=O)c3cccc4ccccc34)CC2)C1
InChIInChI=1S/C25H32N4O3/c1-2-11-26-25(31)29-16-17-32-21(19-29)18-27-12-6-13-28(15-14-27)24(30)23-10-5-8-20-7-3-4-9-22(20)23/h2-5,7-10,21H,1,6,11-19H2,(H,26,31)
InChIKeyZEYZRKPVWIPFJQ-UHFFFAOYSA-N
XLogP2.58
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide
CID 42862621
(2R)-N-benzyl-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 92990014
(2R)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990012
(2S)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990013
N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 46060441
[2-(aminomethyl)morpholin-4-yl]-naphthalen-1-ylmethanone
CID 61339139
2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide
CID 46060446
(3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 93338476
1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42861895
(2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92989998
naphthalen-2-yl-[4-[[(2S)-4-(thiophene-2-carbonyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 93338782
1-[4-[[4-(2-methylbenzoyl)morpholin-2-yl]methyl]piperazin-1-yl]-2-phenylethanone
CID 42861510

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide?
The IUPAC name of 2-[[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide (CID 42862634) is 2-[[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide.
What is the SMILES notation for 2-[[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide?
The canonical SMILES for 2-[[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide is C=CCNC(=O)N1CCOC(CN2CCCN(C(=O)c3cccc4ccccc34)CC2)C1.
What is the InChIKey of 2-[[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide?
The InChIKey is ZEYZRKPVWIPFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-2-11-26-25(31)29-16-17-32-21(19-29)18-27-12-6-13-28(15-14-27)24(30)23-10-5-8-20-7-3-4-9-22(20)23/h2-5,7-10,21H,1,6,11-19H2,(H,26,31).
What are the key properties of 2-[[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide?
2-[[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide is sourced from PubChem (CID 42862634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).