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

C22H31N5O — CID 42857808

IUPAC1-[6-[4-(3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
SMILESCC(C)CCN1CCCN(c2ccc(NC(=O)Nc3ccccc3)cn2)CC1
InChIInChI=1S/C22H31N5O/c1-18(2)11-14-26-12-6-13-27(16-15-26)21-10-9-20(17-23-21)25-22(28)24-19-7-4-3-5-8-19/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H2,24,25,28)
InChIKeyWELIFMOMFCXDTE-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.28
Rot. Bonds6

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

1-[6-[4-(3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea (PubChem CID 42857808) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[6-[4-(3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea.

Molecular Properties

Compound Name1-[6-[4-(3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
PubChem CID42857808
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name1-[6-[4-(3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
SMILESCC(C)CCN1CCCN(c2ccc(NC(=O)Nc3ccccc3)cn2)CC1
InChIInChI=1S/C22H31N5O/c1-18(2)11-14-26-12-6-13-27(16-15-26)21-10-9-20(17-23-21)25-22(28)24-19-7-4-3-5-8-19/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H2,24,25,28)
InChIKeyWELIFMOMFCXDTE-UHFFFAOYSA-N
XLogP4.28
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
CID 42857815
2-(4-chlorophenoxy)-N-[6-[4-(3-methylbutyl)piperazin-1-yl]-3-pyridinyl]acetamide
CID 42857371
N-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-3-methylbutanamide
CID 113013734
1-propan-2-yl-3-[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]urea
CID 113014511
N-[6-[4-(2-hydroxybutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylacetamide
CID 42857905
1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
CID 83285222
2-fluoro-N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857888
(2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide
CID 92987360
1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 83285336
1-(1-hydroxypropan-2-yl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 47221133
1-[2-(dimethylamino)-2-phenylethyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 55740490
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide
CID 46054009

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea?
The IUPAC name of 1-[6-[4-(3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea (CID 42857808) is 1-[6-[4-(3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea.
What is the SMILES notation for 1-[6-[4-(3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea?
The canonical SMILES for 1-[6-[4-(3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea is CC(C)CCN1CCCN(c2ccc(NC(=O)Nc3ccccc3)cn2)CC1.
What is the InChIKey of 1-[6-[4-(3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea?
The InChIKey is WELIFMOMFCXDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-18(2)11-14-26-12-6-13-27(16-15-26)21-10-9-20(17-23-21)25-22(28)24-19-7-4-3-5-8-19/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[6-[4-(3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea?
1-[6-[4-(3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea has a molecular weight of 381.52 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea is sourced from PubChem (CID 42857808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).