1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea

C25H27N5O3 — CID 83285222

IUPAC1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
SMILESCOc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)Nc4ccccc4)cn3)CC2)cc1
InChIInChI=1S/C25H27N5O3/c1-33-22-11-8-19(9-12-22)24(31)30-15-5-14-29(16-17-30)23-13-10-21(18-26-23)28-25(32)27-20-6-3-2-4-7-20/h2-4,6-13,18H,5,14-17H2,1H3,(H2,27,28,32)
InChIKeyWYXXOIDBHVFECX-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.09
Rot. Bonds5

About 1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea

1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea (PubChem CID 83285222) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea.

Molecular Properties

Compound Name1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
PubChem CID83285222
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
SMILESCOc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)Nc4ccccc4)cn3)CC2)cc1
InChIInChI=1S/C25H27N5O3/c1-33-22-11-8-19(9-12-22)24(31)30-15-5-14-29(16-17-30)23-13-10-21(18-26-23)28-25(32)27-20-6-3-2-4-7-20/h2-4,6-13,18H,5,14-17H2,1H3,(H2,27,28,32)
InChIKeyWYXXOIDBHVFECX-UHFFFAOYSA-N
XLogP4.09
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)urea
CID 46053585
1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea
CID 46053438
1-(4-methoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
CID 1289713
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529
N-[6-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 46041970
1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea
CID 46053486
N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 113015890
N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-methoxyphenyl)acetamide
CID 46053309
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 42857527
1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 46053501
N-[6-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylacetamide
CID 46053238
2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide
CID 46053391

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea?
The IUPAC name of 1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea (CID 83285222) is 1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea.
What is the SMILES notation for 1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea?
The canonical SMILES for 1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea is COc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)Nc4ccccc4)cn3)CC2)cc1.
What is the InChIKey of 1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea?
The InChIKey is WYXXOIDBHVFECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-33-22-11-8-19(9-12-22)24(31)30-15-5-14-29(16-17-30)23-13-10-21(18-26-23)28-25(32)27-20-6-3-2-4-7-20/h2-4,6-13,18H,5,14-17H2,1H3,(H2,27,28,32).
What are the key properties of 1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea?
1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea has a molecular weight of 445.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea is sourced from PubChem (CID 83285222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).