(2S)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride

C17H25ClN6O3 — CID 120566132

IUPAC(2S)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride
SMILESCOCC(=O)N[C@H](C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1)C(C)C.Cl
InChIInChI=1S/C17H24N6O3.ClH/c1-10(2)15(21-14(24)9-26-3)17(25)19-12-6-4-11(5-7-12)16-20-13(8-18)22-23-16;/h4-7,10,15H,8-9,18H2,1-3H3,(H,19,25)(H,21,24)(H,20,22,23);1H/t15-;/m0./s1
InChIKeyRMIDVSKANTWLKL-RSAXXLAASA-N
MW396.88 g/mol
LogP1.08
Rot. Bonds8

About (2S)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride

(2S)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride (PubChem CID 120566132) has the molecular formula C17H25ClN6O3 and a molecular weight of 396.88 g/mol. Its IUPAC name is (2S)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride
PubChem CID120566132
Molecular FormulaC17H25ClN6O3
Molecular Weight396.88 g/mol
Exact Mass396.17
IUPAC Name(2S)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride
SMILESCOCC(=O)N[C@H](C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1)C(C)C.Cl
InChIInChI=1S/C17H24N6O3.ClH/c1-10(2)15(21-14(24)9-26-3)17(25)19-12-6-4-11(5-7-12)16-20-13(8-18)22-23-16;/h4-7,10,15H,8-9,18H2,1-3H3,(H,19,25)(H,21,24)(H,20,22,23);1H/t15-;/m0./s1
InChIKeyRMIDVSKANTWLKL-RSAXXLAASA-N
XLogP1.08
TPSA135.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-methyl-3-methylsulfanylpropanamide
CID 120566883
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide
CID 120566631
(2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide
CID 120566119
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[4-(2-methylpropyl)phenyl]acetamide;hydrochloride
CID 120567060
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide
CID 120566433
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 120566691
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide
CID 120566401
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride
CID 120566238
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride
CID 120566810
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride
CID 120566266
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 120567008

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride (CID 120566132) is (2S)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride is COCC(=O)N[C@H](C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1)C(C)C.Cl.
What is the InChIKey of (2S)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride?
The InChIKey is RMIDVSKANTWLKL-RSAXXLAASA-N. The full InChI is InChI=1S/C17H24N6O3.ClH/c1-10(2)15(21-14(24)9-26-3)17(25)19-12-6-4-11(5-7-12)16-20-13(8-18)22-23-16;/h4-7,10,15H,8-9,18H2,1-3H3,(H,19,25)(H,21,24)(H,20,22,23);1H/t15-;/m0./s1.
What are the key properties of (2S)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride?
(2S)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride has a molecular weight of 396.88 g/mol, XLogP of 1.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 120566132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).