N-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide

C25H34ClN7O3 — CID 142256631

IUPACN-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide
SMILESNC(N)=NCC(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCC4CCCC4)cc3Cl)n[nH]2)CC1
InChIInChI=1S/C25H34ClN7O3/c26-20-11-18(36-15-16-3-1-2-4-16)5-6-19(20)22-12-21(31-32-22)17-7-9-33(10-8-17)24(35)14-29-23(34)13-30-25(27)28/h5-6,11-12,16-17H,1-4,7-10,13-15H2,(H,29,34)(H,31,32)(H4,27,28,30)
InChIKeyJJWGBHQBZYOXOB-UHFFFAOYSA-N
MW516.05 g/mol
LogP2.39
Rot. Bonds9

About N-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide

N-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide (PubChem CID 142256631) has the molecular formula C25H34ClN7O3 and a molecular weight of 516.05 g/mol. Its IUPAC name is N-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide.

Molecular Properties

Compound NameN-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide
PubChem CID142256631
Molecular FormulaC25H34ClN7O3
Molecular Weight516.05 g/mol
Exact Mass515.24
IUPAC NameN-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide
SMILESNC(N)=NCC(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCC4CCCC4)cc3Cl)n[nH]2)CC1
InChIInChI=1S/C25H34ClN7O3/c26-20-11-18(36-15-16-3-1-2-4-16)5-6-19(20)22-12-21(31-32-22)17-7-9-33(10-8-17)24(35)14-29-23(34)13-30-25(27)28/h5-6,11-12,16-17H,1-4,7-10,13-15H2,(H,29,34)(H,31,32)(H4,27,28,30)
InChIKeyJJWGBHQBZYOXOB-UHFFFAOYSA-N
XLogP2.39
TPSA151.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.05
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)acetyl]amino]acetyl]piperidin-4-yl]-1H-pyrazol-3-yl]phenoxy]acetic acid;cycloheptane
CID 142256653
(2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide
CID 59087225
(2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide
CID 158985276
N-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide
CID 142256642
(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide
CID 59087190
[3-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-oxopropyl]urea
CID 56716669
3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane
CID 142256602
3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide
CID 23530948
2-cyclopentyl-N-[2-[(3R)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 95351155
[2-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 70709054
[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 56720560
1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 138808918

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide?
The IUPAC name of N-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide (CID 142256631) is N-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide.
What is the SMILES notation for N-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide?
The canonical SMILES for N-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide is NC(N)=NCC(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCC4CCCC4)cc3Cl)n[nH]2)CC1.
What is the InChIKey of N-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide?
The InChIKey is JJWGBHQBZYOXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN7O3/c26-20-11-18(36-15-16-3-1-2-4-16)5-6-19(20)22-12-21(31-32-22)17-7-9-33(10-8-17)24(35)14-29-23(34)13-30-25(27)28/h5-6,11-12,16-17H,1-4,7-10,13-15H2,(H,29,34)(H,31,32)(H4,27,28,30).
What are the key properties of N-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide?
N-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide has a molecular weight of 516.05 g/mol, XLogP of 2.39, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide is sourced from PubChem (CID 142256631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).