[(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate

C19H29N3O4 — CID 144590707

IUPAC[(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate
SMILESCOc1ccc(CNC2=C(N)[C@H](OC(=O)NC(C)C)CCC2CO)cc1
InChIInChI=1S/C19H29N3O4/c1-12(2)22-19(24)26-16-9-6-14(11-23)18(17(16)20)21-10-13-4-7-15(25-3)8-5-13/h4-5,7-8,12,14,16,21,23H,6,9-11,20H2,1-3H3,(H,22,24)/t14?,16-/m1/s1
InChIKeyAVDLQOMSIGSDRO-BZSJEYESSA-N
MW363.46 g/mol
LogP1.86
Rot. Bonds7

About [(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate

[(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate (PubChem CID 144590707) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is [(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate
PubChem CID144590707
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name[(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate
SMILESCOc1ccc(CNC2=C(N)[C@H](OC(=O)NC(C)C)CCC2CO)cc1
InChIInChI=1S/C19H29N3O4/c1-12(2)22-19(24)26-16-9-6-14(11-23)18(17(16)20)21-10-13-4-7-15(25-3)8-5-13/h4-5,7-8,12,14,16,21,23H,6,9-11,20H2,1-3H3,(H,22,24)/t14?,16-/m1/s1
InChIKeyAVDLQOMSIGSDRO-BZSJEYESSA-N
XLogP1.86
TPSA105.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate
CID 144590732
[(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate
CID 144590837
6-[(4-methoxyphenyl)methylamino]-N-propan-2-ylpyridazine-3-carboxamide
CID 109109629
2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 813075
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
N-[(4-methoxyphenyl)methyl]-N'-propan-2-ylpropanediamide
CID 108940806
ethane;2-[(4-methoxyphenyl)methylamino]propanoic acid
CID 91562631
(2R)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 8770830
[(4R,7R)-1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] N-propan-2-ylcarbamate
CID 90082686
(2S)-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 111427679
methyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate
CID 79630272
N-[6-[(4-methoxyphenyl)methylamino]pyridazin-3-yl]cyclopropanecarboxamide
CID 113041743

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate (CID 144590707) is [(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate is COc1ccc(CNC2=C(N)[C@H](OC(=O)NC(C)C)CCC2CO)cc1.
What is the InChIKey of [(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate?
The InChIKey is AVDLQOMSIGSDRO-BZSJEYESSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-12(2)22-19(24)26-16-9-6-14(11-23)18(17(16)20)21-10-13-4-7-15(25-3)8-5-13/h4-5,7-8,12,14,16,21,23H,6,9-11,20H2,1-3H3,(H,22,24)/t14?,16-/m1/s1.
What are the key properties of [(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate?
[(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate has a molecular weight of 363.46 g/mol, XLogP of 1.86, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 144590707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).