1-[2-[benzyl(2-phenylethenyl)amino]-4-pyridinyl]-3-[2-(4-benzylpiperidin-1-yl)ethyl]urea

C35H39N5O — CID 174475527

IUPAC1-[2-[benzyl(2-phenylethenyl)amino]-4-pyridinyl]-3-[2-(4-benzylpiperidin-1-yl)ethyl]urea
SMILESO=C(NCCN1CCC(Cc2ccccc2)CC1)Nc1ccnc(N(C=Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C35H39N5O/c41-35(37-21-25-39-22-17-31(18-23-39)26-30-12-6-2-7-13-30)38-33-16-20-36-34(27-33)40(28-32-14-8-3-9-15-32)24-19-29-10-4-1-5-11-29/h1-16,19-20,24,27,31H,17-18,21-23,25-26,28H2,(H2,36,37,38,41)
InChIKeyORTRSNQNAIOYMW-UHFFFAOYSA-N
MW545.73 g/mol
LogP6.84
Rot. Bonds11

About 1-[2-[benzyl(2-phenylethenyl)amino]-4-pyridinyl]-3-[2-(4-benzylpiperidin-1-yl)ethyl]urea

1-[2-[benzyl(2-phenylethenyl)amino]-4-pyridinyl]-3-[2-(4-benzylpiperidin-1-yl)ethyl]urea (PubChem CID 174475527) has the molecular formula C35H39N5O and a molecular weight of 545.73 g/mol. Its IUPAC name is 1-[2-[benzyl(2-phenylethenyl)amino]-4-pyridinyl]-3-[2-(4-benzylpiperidin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[benzyl(2-phenylethenyl)amino]-4-pyridinyl]-3-[2-(4-benzylpiperidin-1-yl)ethyl]urea
PubChem CID174475527
Molecular FormulaC35H39N5O
Molecular Weight545.73 g/mol
Exact Mass545.32
IUPAC Name1-[2-[benzyl(2-phenylethenyl)amino]-4-pyridinyl]-3-[2-(4-benzylpiperidin-1-yl)ethyl]urea
SMILESO=C(NCCN1CCC(Cc2ccccc2)CC1)Nc1ccnc(N(C=Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C35H39N5O/c41-35(37-21-25-39-22-17-31(18-23-39)26-30-12-6-2-7-13-30)38-33-16-20-36-34(27-33)40(28-32-14-8-3-9-15-32)24-19-29-10-4-1-5-11-29/h1-16,19-20,24,27,31H,17-18,21-23,25-26,28H2,(H2,36,37,38,41)
InChIKeyORTRSNQNAIOYMW-UHFFFAOYSA-N
XLogP6.84
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl(2-phenylethenyl)amino]-4-pyridinyl]-3-[2-(4-benzylpiperidin-1-yl)ethyl]urea?
The IUPAC name of 1-[2-[benzyl(2-phenylethenyl)amino]-4-pyridinyl]-3-[2-(4-benzylpiperidin-1-yl)ethyl]urea (CID 174475527) is 1-[2-[benzyl(2-phenylethenyl)amino]-4-pyridinyl]-3-[2-(4-benzylpiperidin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[2-[benzyl(2-phenylethenyl)amino]-4-pyridinyl]-3-[2-(4-benzylpiperidin-1-yl)ethyl]urea?
The canonical SMILES for 1-[2-[benzyl(2-phenylethenyl)amino]-4-pyridinyl]-3-[2-(4-benzylpiperidin-1-yl)ethyl]urea is O=C(NCCN1CCC(Cc2ccccc2)CC1)Nc1ccnc(N(C=Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of 1-[2-[benzyl(2-phenylethenyl)amino]-4-pyridinyl]-3-[2-(4-benzylpiperidin-1-yl)ethyl]urea?
The InChIKey is ORTRSNQNAIOYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O/c41-35(37-21-25-39-22-17-31(18-23-39)26-30-12-6-2-7-13-30)38-33-16-20-36-34(27-33)40(28-32-14-8-3-9-15-32)24-19-29-10-4-1-5-11-29/h1-16,19-20,24,27,31H,17-18,21-23,25-26,28H2,(H2,36,37,38,41).
What are the key properties of 1-[2-[benzyl(2-phenylethenyl)amino]-4-pyridinyl]-3-[2-(4-benzylpiperidin-1-yl)ethyl]urea?
1-[2-[benzyl(2-phenylethenyl)amino]-4-pyridinyl]-3-[2-(4-benzylpiperidin-1-yl)ethyl]urea has a molecular weight of 545.73 g/mol, XLogP of 6.84, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[benzyl(2-phenylethenyl)amino]-4-pyridinyl]-3-[2-(4-benzylpiperidin-1-yl)ethyl]urea is sourced from PubChem (CID 174475527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).