N'-[amino-[[5-chloro-2-[(E)-3-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methyl]amino]ethanimidamide

C27H33ClN8O — CID 138632107

IUPACN'-[amino-[[5-chloro-2-[(E)-3-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methyl]amino]ethanimidamide
SMILESC/C(N)=N/N(N)Cc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2cc(-c3ccccc3)nn2C)CC1
InChIInChI=1S/C27H33ClN8O/c1-20(29)31-36(30)18-23-16-24(28)10-8-21(23)9-11-27(37)35-14-12-34(13-15-35)19-25-17-26(32-33(25)2)22-6-4-3-5-7-22/h3-11,16-17H,12-15,18-19,30H2,1-2H3,(H2,29,31)/b11-9+
InChIKeyOKFZMSLTWOXZLT-PKNBQFBNSA-N
MW521.07 g/mol
LogP3.07
Rot. Bonds8

About N'-[amino-[[5-chloro-2-[(E)-3-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methyl]amino]ethanimidamide

N'-[amino-[[5-chloro-2-[(E)-3-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methyl]amino]ethanimidamide (PubChem CID 138632107) has the molecular formula C27H33ClN8O and a molecular weight of 521.07 g/mol. Its IUPAC name is N'-[amino-[[5-chloro-2-[(E)-3-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methyl]amino]ethanimidamide.

Molecular Properties

Compound NameN'-[amino-[[5-chloro-2-[(E)-3-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methyl]amino]ethanimidamide
PubChem CID138632107
Molecular FormulaC27H33ClN8O
Molecular Weight521.07 g/mol
Exact Mass520.25
IUPAC NameN'-[amino-[[5-chloro-2-[(E)-3-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methyl]amino]ethanimidamide
SMILESC/C(N)=N/N(N)Cc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2cc(-c3ccccc3)nn2C)CC1
InChIInChI=1S/C27H33ClN8O/c1-20(29)31-36(30)18-23-16-24(28)10-8-21(23)9-11-27(37)35-14-12-34(13-15-35)19-25-17-26(32-33(25)2)22-6-4-3-5-7-22/h3-11,16-17H,12-15,18-19,30H2,1-2H3,(H2,29,31)/b11-9+
InChIKeyOKFZMSLTWOXZLT-PKNBQFBNSA-N
XLogP3.07
TPSA109.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.07
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid
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1-(azetidin-1-yl)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one
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(E)-3-(2,4-dichlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
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1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 123347646
(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 162664598
acetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 142887228
N'-[[5-chloro-2-[(E)-3-oxo-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-1-enyl]phenyl]methyl-(methylideneamino)amino]ethanimidamide
CID 172986304
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(6-cyclopropyl-4,5-dihydropyridazin-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 123561764

Frequently Asked Questions

What is the IUPAC name of N'-[amino-[[5-chloro-2-[(E)-3-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methyl]amino]ethanimidamide?
The IUPAC name of N'-[amino-[[5-chloro-2-[(E)-3-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methyl]amino]ethanimidamide (CID 138632107) is N'-[amino-[[5-chloro-2-[(E)-3-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methyl]amino]ethanimidamide.
What is the SMILES notation for N'-[amino-[[5-chloro-2-[(E)-3-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methyl]amino]ethanimidamide?
The canonical SMILES for N'-[amino-[[5-chloro-2-[(E)-3-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methyl]amino]ethanimidamide is C/C(N)=N/N(N)Cc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2cc(-c3ccccc3)nn2C)CC1.
What is the InChIKey of N'-[amino-[[5-chloro-2-[(E)-3-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methyl]amino]ethanimidamide?
The InChIKey is OKFZMSLTWOXZLT-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H33ClN8O/c1-20(29)31-36(30)18-23-16-24(28)10-8-21(23)9-11-27(37)35-14-12-34(13-15-35)19-25-17-26(32-33(25)2)22-6-4-3-5-7-22/h3-11,16-17H,12-15,18-19,30H2,1-2H3,(H2,29,31)/b11-9+.
What are the key properties of N'-[amino-[[5-chloro-2-[(E)-3-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methyl]amino]ethanimidamide?
N'-[amino-[[5-chloro-2-[(E)-3-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methyl]amino]ethanimidamide has a molecular weight of 521.07 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[[5-chloro-2-[(E)-3-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methyl]amino]ethanimidamide is sourced from PubChem (CID 138632107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).