1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea

C31H39ClN4O3 — CID 23381045

IUPAC1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCCCc1ccc(OCCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C31H39ClN4O3/c32-28-14-12-27(13-15-28)30(26-8-2-1-3-9-26)35-22-20-34(21-23-35)18-6-24-39-29-16-10-25(11-17-29)7-4-5-19-36(38)31(33)37/h1-3,8-17,30,38H,4-7,18-24H2,(H2,33,37)
InChIKeyHQFUYBVGLCOSAO-UHFFFAOYSA-N
MW551.13 g/mol
LogP5.61
Rot. Bonds13

About 1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea

1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea (PubChem CID 23381045) has the molecular formula C31H39ClN4O3 and a molecular weight of 551.13 g/mol. Its IUPAC name is 1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea
PubChem CID23381045
Molecular FormulaC31H39ClN4O3
Molecular Weight551.13 g/mol
Exact Mass550.27
IUPAC Name1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCCCc1ccc(OCCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C31H39ClN4O3/c32-28-14-12-27(13-15-28)30(26-8-2-1-3-9-26)35-22-20-34(21-23-35)18-6-24-39-29-16-10-25(11-17-29)7-4-5-19-36(38)31(33)37/h1-3,8-17,30,38H,4-7,18-24H2,(H2,33,37)
InChIKeyHQFUYBVGLCOSAO-UHFFFAOYSA-N
XLogP5.61
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.13
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane
CID 161324039
5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid
CID 59910420
[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]methanol
CID 23381012
2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide
CID 121489204
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride
CID 175673427
ethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate
CID 59910436
1-[4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea
CID 23381050
1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea
CID 23381032
1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane
CID 158606131
3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propan-1-amine
CID 174296137
1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine
CID 70449533
(E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid
CID 59910429

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea?
The IUPAC name of 1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea (CID 23381045) is 1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea.
What is the SMILES notation for 1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea?
The canonical SMILES for 1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea is NC(=O)N(O)CCCCc1ccc(OCCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea?
The InChIKey is HQFUYBVGLCOSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN4O3/c32-28-14-12-27(13-15-28)30(26-8-2-1-3-9-26)35-22-20-34(21-23-35)18-6-24-39-29-16-10-25(11-17-29)7-4-5-19-36(38)31(33)37/h1-3,8-17,30,38H,4-7,18-24H2,(H2,33,37).
What are the key properties of 1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea?
1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea has a molecular weight of 551.13 g/mol, XLogP of 5.61, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea is sourced from PubChem (CID 23381045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).