[(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid

C16H22N4O2 — CID 176671996

IUPAC[(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid
SMILESN#Cc1ccc(N)c(NC[C@H]2CCC[C@@H](CNC(=O)O)C2)c1
InChIInChI=1S/C16H22N4O2/c17-8-11-4-5-14(18)15(7-11)19-9-12-2-1-3-13(6-12)10-20-16(21)22/h4-5,7,12-13,19-20H,1-3,6,9-10,18H2,(H,21,22)/t12-,13+/m0/s1
InChIKeySTPIWNJTRCZVDQ-QWHCGFSZSA-N
MW302.38 g/mol
LogP2.63
Rot. Bonds5

About [(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid

[(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid (PubChem CID 176671996) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is [(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid
PubChem CID176671996
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name[(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid
SMILESN#Cc1ccc(N)c(NC[C@H]2CCC[C@@H](CNC(=O)O)C2)c1
InChIInChI=1S/C16H22N4O2/c17-8-11-4-5-14(18)15(7-11)19-9-12-2-1-3-13(6-12)10-20-16(21)22/h4-5,7,12-13,19-20H,1-3,6,9-10,18H2,(H,21,22)/t12-,13+/m0/s1
InChIKeySTPIWNJTRCZVDQ-QWHCGFSZSA-N
XLogP2.63
TPSA111.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile
CID 106120182
4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile
CID 104712081
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
2-(2-amino-5-cyanoanilino)ethylurea
CID 104712227
4-amino-3-(cyclobutylmethylamino)-N-methylbenzamide
CID 63357593
3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile
CID 114147400
4-amino-3-(cyclohexylmethylamino)benzoic acid
CID 82785208
2-(4-cyanophenyl)-N-(cyclobutylmethyl)acetamide
CID 62403309
4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 133457890
3-amino-4-(thian-4-ylmethylamino)benzonitrile
CID 113487266
trans-ethyl (1R,2R)-2-[(2-amino-5-cyanophenyl)carbamoyl]cyclopropane-1-carboxylate
CID 153395194
ethyl 2-[(2-amino-5-cyanophenyl)carbamoyl]cyclopropane-1-carboxylate
CID 146302694

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid?
The IUPAC name of [(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid (CID 176671996) is [(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid?
The canonical SMILES for [(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid is N#Cc1ccc(N)c(NC[C@H]2CCC[C@@H](CNC(=O)O)C2)c1.
What is the InChIKey of [(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid?
The InChIKey is STPIWNJTRCZVDQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H22N4O2/c17-8-11-4-5-14(18)15(7-11)19-9-12-2-1-3-13(6-12)10-20-16(21)22/h4-5,7,12-13,19-20H,1-3,6,9-10,18H2,(H,21,22)/t12-,13+/m0/s1.
What are the key properties of [(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid?
[(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid has a molecular weight of 302.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 176671996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).