N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide

C26H34N4O4 — CID 46060441

IUPACN-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
SMILESCOc1cccc(C(=O)N2CCCN(CC3CN(C(=O)NCc4ccccc4)CCO3)CC2)c1
InChIInChI=1S/C26H34N4O4/c1-33-23-10-5-9-22(17-23)25(31)29-12-6-11-28(13-14-29)19-24-20-30(15-16-34-24)26(32)27-18-21-7-3-2-4-8-21/h2-5,7-10,17,24H,6,11-16,18-20H2,1H3,(H,27,32)
InChIKeyXHRFWRWSJMKBLB-UHFFFAOYSA-N
MW466.58 g/mol
LogP2.45
Rot. Bonds6

About N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide

N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide (PubChem CID 46060441) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
PubChem CID46060441
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC NameN-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
SMILESCOc1cccc(C(=O)N2CCCN(CC3CN(C(=O)NCc4ccccc4)CCO3)CC2)c1
InChIInChI=1S/C26H34N4O4/c1-33-23-10-5-9-22(17-23)25(31)29-12-6-11-28(13-14-29)19-24-20-30(15-16-34-24)26(32)27-18-21-7-3-2-4-8-21/h2-5,7-10,17,24H,6,11-16,18-20H2,1H3,(H,27,32)
InChIKeyXHRFWRWSJMKBLB-UHFFFAOYSA-N
XLogP2.45
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-benzyl-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 92990014
1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone
CID 46059870
2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide
CID 46060446
2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide
CID 42862621
(2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92989998
(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
(3-methoxyphenyl)-[4-[[4-(pyridin-4-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone
CID 42862438
N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide
CID 23935697
(3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 93338476
[4-[[4-(4-fluorophenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 42862586
N-[(3-methoxyphenyl)methyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 86923582

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide?
The IUPAC name of N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide (CID 46060441) is N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide is COc1cccc(C(=O)N2CCCN(CC3CN(C(=O)NCc4ccccc4)CCO3)CC2)c1.
What is the InChIKey of N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide?
The InChIKey is XHRFWRWSJMKBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-33-23-10-5-9-22(17-23)25(31)29-12-6-11-28(13-14-29)19-24-20-30(15-16-34-24)26(32)27-18-21-7-3-2-4-8-21/h2-5,7-10,17,24H,6,11-16,18-20H2,1H3,(H,27,32).
What are the key properties of N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide?
N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 46060441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).