N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(ethylcarbamoylamino)cyclopentane-1-carboxamide

C18H25N7O2 — CID 120566637

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(ethylcarbamoylamino)cyclopentane-1-carboxamide
SMILESCCNC(=O)NC1(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)CCCC1
InChIInChI=1S/C18H25N7O2/c1-2-20-17(27)23-18(9-3-4-10-18)16(26)21-13-7-5-12(6-8-13)15-22-14(11-19)24-25-15/h5-8H,2-4,9-11,19H2,1H3,(H,21,26)(H2,20,23,27)(H,22,24,25)
InChIKeyBSMDBVYYYDHPHO-UHFFFAOYSA-N
MW371.45 g/mol
LogP1.50
Rot. Bonds6

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(ethylcarbamoylamino)cyclopentane-1-carboxamide

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(ethylcarbamoylamino)cyclopentane-1-carboxamide (PubChem CID 120566637) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(ethylcarbamoylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(ethylcarbamoylamino)cyclopentane-1-carboxamide
PubChem CID120566637
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(ethylcarbamoylamino)cyclopentane-1-carboxamide
SMILESCCNC(=O)NC1(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)CCCC1
InChIInChI=1S/C18H25N7O2/c1-2-20-17(27)23-18(9-3-4-10-18)16(26)21-13-7-5-12(6-8-13)15-22-14(11-19)24-25-15/h5-8H,2-4,9-11,19H2,1H3,(H,21,26)(H2,20,23,27)(H,22,24,25)
InChIKeyBSMDBVYYYDHPHO-UHFFFAOYSA-N
XLogP1.50
TPSA137.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide
CID 120566401
1-amino-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]cyclopentane-1-carboxamide
CID 119311512
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 120566495
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide
CID 120566581
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1-morpholin-4-ylcyclopentyl)acetamide;dihydrochloride
CID 120566594
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2-ethoxyethoxy)acetamide
CID 120567029
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride
CID 120566104
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide
CID 120567027
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
CID 120566330
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cycloheptylacetamide;hydrochloride
CID 120566812
1-[1-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]-3-ethylurea;hydrochloride
CID 120893234
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-propanoylpiperidine-2-carboxamide
CID 120566427

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(ethylcarbamoylamino)cyclopentane-1-carboxamide?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(ethylcarbamoylamino)cyclopentane-1-carboxamide (CID 120566637) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(ethylcarbamoylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(ethylcarbamoylamino)cyclopentane-1-carboxamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(ethylcarbamoylamino)cyclopentane-1-carboxamide is CCNC(=O)NC1(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)CCCC1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(ethylcarbamoylamino)cyclopentane-1-carboxamide?
The InChIKey is BSMDBVYYYDHPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-2-20-17(27)23-18(9-3-4-10-18)16(26)21-13-7-5-12(6-8-13)15-22-14(11-19)24-25-15/h5-8H,2-4,9-11,19H2,1H3,(H,21,26)(H2,20,23,27)(H,22,24,25).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(ethylcarbamoylamino)cyclopentane-1-carboxamide?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(ethylcarbamoylamino)cyclopentane-1-carboxamide has a molecular weight of 371.45 g/mol, XLogP of 1.50, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(ethylcarbamoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 120566637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).