2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride

C18H23Cl2N5O — CID 155214434

IUPAC2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride
SMILESCc1cccc(-n2ncc3ccc(NC(=O)C(N)CCN)cc32)c1.Cl.Cl
InChIInChI=1S/C18H21N5O.2ClH/c1-12-3-2-4-15(9-12)23-17-10-14(6-5-13(17)11-21-23)22-18(24)16(20)7-8-19;;/h2-6,9-11,16H,7-8,19-20H2,1H3,(H,22,24);2*1H
InChIKeySZHFRLSCWPQKOH-UHFFFAOYSA-N
MW396.32 g/mol
LogP2.79
Rot. Bonds5

About 2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride

2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride (PubChem CID 155214434) has the molecular formula C18H23Cl2N5O and a molecular weight of 396.32 g/mol. Its IUPAC name is 2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride.

Molecular Properties

Compound Name2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride
PubChem CID155214434
Molecular FormulaC18H23Cl2N5O
Molecular Weight396.32 g/mol
Exact Mass395.13
IUPAC Name2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride
SMILESCc1cccc(-n2ncc3ccc(NC(=O)C(N)CCN)cc32)c1.Cl.Cl
InChIInChI=1S/C18H21N5O.2ClH/c1-12-3-2-4-15(9-12)23-17-10-14(6-5-13(17)11-21-23)22-18(24)16(20)7-8-19;;/h2-6,9-11,16H,7-8,19-20H2,1H3,(H,22,24);2*1H
InChIKeySZHFRLSCWPQKOH-UHFFFAOYSA-N
XLogP2.79
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride
CID 164800166
(2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
CID 164969015
(3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
CID 165104205
[(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate
CID 175194363
2-amino-N-[5-fluoro-1-(3-methylphenyl)indazol-6-yl]-3-hydroxypropanamide;hydrochloride
CID 175207719
[(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane
CID 164994124
tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate
CID 164980151
tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate
CID 155713777
2-amino-N-(1-ethylindazol-6-yl)pentanamide;hydrochloride
CID 119305696
(2S)-N-[4-fluoro-1-(3-methylphenyl)indazol-6-yl]-3-hydroxy-2-methylpropanamide
CID 165070582
2-amino-N-[3-ethyl-1-(3-methylphenyl)indazol-6-yl]-3-hydroxypropanamide
CID 155214405
[(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride
CID 165092925

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride?
The IUPAC name of 2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride (CID 155214434) is 2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride.
What is the SMILES notation for 2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride?
The canonical SMILES for 2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride is Cc1cccc(-n2ncc3ccc(NC(=O)C(N)CCN)cc32)c1.Cl.Cl.
What is the InChIKey of 2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride?
The InChIKey is SZHFRLSCWPQKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.2ClH/c1-12-3-2-4-15(9-12)23-17-10-14(6-5-13(17)11-21-23)22-18(24)16(20)7-8-19;;/h2-6,9-11,16H,7-8,19-20H2,1H3,(H,22,24);2*1H.
What are the key properties of 2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride?
2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride has a molecular weight of 396.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride is sourced from PubChem (CID 155214434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).