1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea

C28H29ClN4O2 — CID 23381032

IUPAC1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)Cc1ccc(C#CCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C28H29ClN4O2/c29-26-14-12-25(13-15-26)27(24-6-2-1-3-7-24)32-19-17-31(18-20-32)16-4-5-22-8-10-23(11-9-22)21-33(35)28(30)34/h1-3,6-15,27,35H,16-21H2,(H2,30,34)
InChIKeyJBYDZXZRAAUCGS-UHFFFAOYSA-N
MW489.02 g/mol
LogP4.37
Rot. Bonds6

About 1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea

1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea (PubChem CID 23381032) has the molecular formula C28H29ClN4O2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea
PubChem CID23381032
Molecular FormulaC28H29ClN4O2
Molecular Weight489.02 g/mol
Exact Mass488.20
IUPAC Name1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)Cc1ccc(C#CCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C28H29ClN4O2/c29-26-14-12-25(13-15-26)27(24-6-2-1-3-7-24)32-19-17-31(18-20-32)16-4-5-22-8-10-23(11-9-22)21-33(35)28(30)34/h1-3,6-15,27,35H,16-21H2,(H2,30,34)
InChIKeyJBYDZXZRAAUCGS-UHFFFAOYSA-N
XLogP4.37
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea
CID 23381050
1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride
CID 126480014
1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane
CID 161324039
1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane
CID 158606131
2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetamide
CID 92573658
1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea
CID 23381045
ethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate
CID 59910436
(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
N-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]acetamide;methane
CID 159325351
methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate
CID 159310484
5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid
CID 59910420
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea?
The IUPAC name of 1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea (CID 23381032) is 1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea.
What is the SMILES notation for 1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea?
The canonical SMILES for 1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea is NC(=O)N(O)Cc1ccc(C#CCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea?
The InChIKey is JBYDZXZRAAUCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2/c29-26-14-12-25(13-15-26)27(24-6-2-1-3-7-24)32-19-17-31(18-20-32)16-4-5-22-8-10-23(11-9-22)21-33(35)28(30)34/h1-3,6-15,27,35H,16-21H2,(H2,30,34).
What are the key properties of 1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea?
1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea has a molecular weight of 489.02 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea is sourced from PubChem (CID 23381032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).