4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-hydroxy-3-iminobutyl)amino]benzamide

C17H27N5O2 — CID 129192843

IUPAC4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-hydroxy-3-iminobutyl)amino]benzamide
SMILES[H]/N=C(\C)CC(O)Nc1cc(N[C@@H]2CCCC[C@@H]2N)ccc1C(N)=O
InChIInChI=1S/C17H27N5O2/c1-10(18)8-16(23)22-15-9-11(6-7-12(15)17(20)24)21-14-5-3-2-4-13(14)19/h6-7,9,13-14,16,18,21-23H,2-5,8,19H2,1H3,(H2,20,24)/b18-10+/t13-,14+,16?/m0/s1
InChIKeyBBSHAUAZBBLUFW-SOHUDEKESA-N
MW333.44 g/mol
LogP1.63
Rot. Bonds7

About 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-hydroxy-3-iminobutyl)amino]benzamide

4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-hydroxy-3-iminobutyl)amino]benzamide (PubChem CID 129192843) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-hydroxy-3-iminobutyl)amino]benzamide.

Molecular Properties

Compound Name4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-hydroxy-3-iminobutyl)amino]benzamide
PubChem CID129192843
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-hydroxy-3-iminobutyl)amino]benzamide
SMILES[H]/N=C(\C)CC(O)Nc1cc(N[C@@H]2CCCC[C@@H]2N)ccc1C(N)=O
InChIInChI=1S/C17H27N5O2/c1-10(18)8-16(23)22-15-9-11(6-7-12(15)17(20)24)21-14-5-3-2-4-13(14)19/h6-7,9,13-14,16,18,21-23H,2-5,8,19H2,1H3,(H2,20,24)/b18-10+/t13-,14+,16?/m0/s1
InChIKeyBBSHAUAZBBLUFW-SOHUDEKESA-N
XLogP1.63
TPSA137.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.44
LogP ≤ 51.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(ethylamino)benzamide
CID 122662881
4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide
CID 57334335
4-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[(4,6-dimethyl-2-pyridinyl)amino]benzamide
CID 71523126
4-[(2-amino-1-hydroxy-2-oxoethyl)amino]-2-(3-iminobutanethioylamino)benzamide
CID 123206537
4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide
CID 69284932
2-[[(1R,2R)-2-aminocyclohexyl]amino]-5-chlorobenzamide
CID 102738776
4-[(2-aminocyclohexyl)amino]benzoic acid
CID 62230691
2-[(2-aminocyclohexyl)amino]-4-[3-(4-iminobutan-2-ylamino)anilino]pyrimidine-5-carboxamide
CID 123167632
2-chloro-5-[(2-methylcyclohexyl)amino]benzamide
CID 43713517
4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid
CID 81281868
6-[(2-aminocyclohexyl)amino]-2-[(7-oxo-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)amino]pyridine-3-carboxamide
CID 129192413
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide
CID 129192712

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-hydroxy-3-iminobutyl)amino]benzamide?
The IUPAC name of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-hydroxy-3-iminobutyl)amino]benzamide (CID 129192843) is 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-hydroxy-3-iminobutyl)amino]benzamide.
What is the SMILES notation for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-hydroxy-3-iminobutyl)amino]benzamide?
The canonical SMILES for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-hydroxy-3-iminobutyl)amino]benzamide is [H]/N=C(\C)CC(O)Nc1cc(N[C@@H]2CCCC[C@@H]2N)ccc1C(N)=O.
What is the InChIKey of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-hydroxy-3-iminobutyl)amino]benzamide?
The InChIKey is BBSHAUAZBBLUFW-SOHUDEKESA-N. The full InChI is InChI=1S/C17H27N5O2/c1-10(18)8-16(23)22-15-9-11(6-7-12(15)17(20)24)21-14-5-3-2-4-13(14)19/h6-7,9,13-14,16,18,21-23H,2-5,8,19H2,1H3,(H2,20,24)/b18-10+/t13-,14+,16?/m0/s1.
What are the key properties of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-hydroxy-3-iminobutyl)amino]benzamide?
4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-hydroxy-3-iminobutyl)amino]benzamide has a molecular weight of 333.44 g/mol, XLogP of 1.63, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-hydroxy-3-iminobutyl)amino]benzamide is sourced from PubChem (CID 129192843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).