[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride

C19H35ClN4O2 — CID 53321421

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)NCCCCCc1cnc(N)[nH]1.Cl
InChIInChI=1S/C19H34N4O2.ClH/c1-13(2)16-9-8-14(3)11-17(16)25-19(24)21-10-6-4-5-7-15-12-22-18(20)23-15;/h12-14,16-17H,4-11H2,1-3H3,(H,21,24)(H3,20,22,23);1H/t14-,16+,17-;/m1./s1
InChIKeyDHIQJLVNBBRMIE-UANXYBPYSA-N
MW386.97 g/mol
LogP4.31
Rot. Bonds8

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride (PubChem CID 53321421) has the molecular formula C19H35ClN4O2 and a molecular weight of 386.97 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride
PubChem CID53321421
Molecular FormulaC19H35ClN4O2
Molecular Weight386.97 g/mol
Exact Mass386.24
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)NCCCCCc1cnc(N)[nH]1.Cl
InChIInChI=1S/C19H34N4O2.ClH/c1-13(2)16-9-8-14(3)11-17(16)25-19(24)21-10-6-4-5-7-15-12-22-18(20)23-15;/h12-14,16-17H,4-11H2,1-3H3,(H,21,24)(H3,20,22,23);1H/t14-,16+,17-;/m1./s1
InChIKeyDHIQJLVNBBRMIE-UANXYBPYSA-N
XLogP4.31
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.97
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate
CID 91726626
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate
CID 58715353
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-butylcarbamate
CID 58534266
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate
CID 58534203
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2-hydroxyethyl)carbamate
CID 46893858
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(2-pyridin-2-ylethyl)carbamate
CID 134351227
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid
CID 152767217
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-ethylcarbamate
CID 92975131
(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(4-methoxyphenyl)ethyl]carbamate
CID 75252742
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate
CID 142032826
5-(2-amino-1H-imidazol-5-yl)-N-hexylpentanamide;hydrochloride
CID 25178088
(5-methyl-2-propan-2-ylcyclohexyl) N-carbamoylcarbamate
CID 121007431

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride (CID 53321421) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)NCCCCCc1cnc(N)[nH]1.Cl.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride?
The InChIKey is DHIQJLVNBBRMIE-UANXYBPYSA-N. The full InChI is InChI=1S/C19H34N4O2.ClH/c1-13(2)16-9-8-14(3)11-17(16)25-19(24)21-10-6-4-5-7-15-12-22-18(20)23-15;/h12-14,16-17H,4-11H2,1-3H3,(H,21,24)(H3,20,22,23);1H/t14-,16+,17-;/m1./s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride has a molecular weight of 386.97 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride is sourced from PubChem (CID 53321421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).