1-[1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea

C33H40N6O3 — CID 10120638

IUPAC1-[1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
SMILESO=C(Nc1ccccc1-c1ccccc1)NC1CCN(CC(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIInChI=1S/C33H40N6O3/c40-27(23-38-20-16-26(17-21-38)39-31-13-7-6-12-30(31)36-33(39)42)22-37-18-14-25(15-19-37)34-32(41)35-29-11-5-4-10-28(29)24-8-2-1-3-9-24/h1-13,25-27,40H,14-23H2,(H,36,42)(H2,34,35,41)
InChIKeySAKQKNFTLMQVKS-UHFFFAOYSA-N
MW568.72 g/mol
LogP4.28
Rot. Bonds8

About 1-[1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea

1-[1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea (PubChem CID 10120638) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is 1-[1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea.

Molecular Properties

Compound Name1-[1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
PubChem CID10120638
Molecular FormulaC33H40N6O3
Molecular Weight568.72 g/mol
Exact Mass568.32
IUPAC Name1-[1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
SMILESO=C(Nc1ccccc1-c1ccccc1)NC1CCN(CC(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIInChI=1S/C33H40N6O3/c40-27(23-38-20-16-26(17-21-38)39-31-13-7-6-12-30(31)36-33(39)42)22-37-18-14-25(15-19-37)34-32(41)35-29-11-5-4-10-28(29)24-8-2-1-3-9-24/h1-13,25-27,40H,14-23H2,(H,36,42)(H2,34,35,41)
InChIKeySAKQKNFTLMQVKS-UHFFFAOYSA-N
XLogP4.28
TPSA105.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea?
The IUPAC name of 1-[1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea (CID 10120638) is 1-[1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea.
What is the SMILES notation for 1-[1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea?
The canonical SMILES for 1-[1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea is O=C(Nc1ccccc1-c1ccccc1)NC1CCN(CC(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1.
What is the InChIKey of 1-[1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea?
The InChIKey is SAKQKNFTLMQVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3/c40-27(23-38-20-16-26(17-21-38)39-31-13-7-6-12-30(31)36-33(39)42)22-37-18-14-25(15-19-37)34-32(41)35-29-11-5-4-10-28(29)24-8-2-1-3-9-24/h1-13,25-27,40H,14-23H2,(H,36,42)(H2,34,35,41).
What are the key properties of 1-[1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea?
1-[1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea has a molecular weight of 568.72 g/mol, XLogP of 4.28, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea is sourced from PubChem (CID 10120638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).