1-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea

C22H25N5O2 — CID 42857815

IUPAC1-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(N2CCCN(Cc3ccco3)CC2)nc1
InChIInChI=1S/C22H25N5O2/c28-22(24-18-6-2-1-3-7-18)25-19-9-10-21(23-16-19)27-12-5-11-26(13-14-27)17-20-8-4-15-29-20/h1-4,6-10,15-16H,5,11-14,17H2,(H2,24,25,28)
InChIKeyCKVKRCJRYBELTO-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.03
Rot. Bonds5

About 1-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea

1-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea (PubChem CID 42857815) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea.

Molecular Properties

Compound Name1-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
PubChem CID42857815
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name1-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(N2CCCN(Cc3ccco3)CC2)nc1
InChIInChI=1S/C22H25N5O2/c28-22(24-18-6-2-1-3-7-18)25-19-9-10-21(23-16-19)27-12-5-11-26(13-14-27)17-20-8-4-15-29-20/h1-4,6-10,15-16H,5,11-14,17H2,(H2,24,25,28)
InChIKeyCKVKRCJRYBELTO-UHFFFAOYSA-N
XLogP4.03
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 46053995
1-[6-[4-(3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
CID 42857808
N-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-methoxybenzamide
CID 42857434
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide
CID 46054009
N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide
CID 46054016
1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 83285336
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053831
1-[3-(furan-2-ylmethoxy)propyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea
CID 47040367
1-ethyl-1-(furan-2-ylmethyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 53499688
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]thiophene-2-carboxamide
CID 42857505
N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]furan-2-carboxamide
CID 46054113
N-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 42857578

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea?
The IUPAC name of 1-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea (CID 42857815) is 1-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea.
What is the SMILES notation for 1-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea?
The canonical SMILES for 1-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(N2CCCN(Cc3ccco3)CC2)nc1.
What is the InChIKey of 1-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea?
The InChIKey is CKVKRCJRYBELTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c28-22(24-18-6-2-1-3-7-18)25-19-9-10-21(23-16-19)27-12-5-11-26(13-14-27)17-20-8-4-15-29-20/h1-4,6-10,15-16H,5,11-14,17H2,(H2,24,25,28).
What are the key properties of 1-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea?
1-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea has a molecular weight of 391.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea is sourced from PubChem (CID 42857815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).