[(1S,2S)-2-(dimethylamino)-1-phenylpropyl] N,N'-di(propan-2-yl)carbamimidate

C18H31N3O — CID 11120307

IUPAC[(1S,2S)-2-(dimethylamino)-1-phenylpropyl] N,N'-di(propan-2-yl)carbamimidate
SMILESCC(C)/N=C(\NC(C)C)O[C@@H](c1ccccc1)[C@H](C)N(C)C
InChIInChI=1S/C18H31N3O/c1-13(2)19-18(20-14(3)4)22-17(15(5)21(6)7)16-11-9-8-10-12-16/h8-15,17H,1-7H3,(H,19,20)/t15-,17+/m0/s1
InChIKeyCBUZUGKDUIATQJ-DOTOQJQBSA-N
MW305.47 g/mol
LogP3.46
Rot. Bonds6

About [(1S,2S)-2-(dimethylamino)-1-phenylpropyl] N,N'-di(propan-2-yl)carbamimidate

[(1S,2S)-2-(dimethylamino)-1-phenylpropyl] N,N'-di(propan-2-yl)carbamimidate (PubChem CID 11120307) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is [(1S,2S)-2-(dimethylamino)-1-phenylpropyl] N,N'-di(propan-2-yl)carbamimidate.

Molecular Properties

Compound Name[(1S,2S)-2-(dimethylamino)-1-phenylpropyl] N,N'-di(propan-2-yl)carbamimidate
PubChem CID11120307
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name[(1S,2S)-2-(dimethylamino)-1-phenylpropyl] N,N'-di(propan-2-yl)carbamimidate
SMILESCC(C)/N=C(\NC(C)C)O[C@@H](c1ccccc1)[C@H](C)N(C)C
InChIInChI=1S/C18H31N3O/c1-13(2)19-18(20-14(3)4)22-17(15(5)21(6)7)16-11-9-8-10-12-16/h8-15,17H,1-7H3,(H,19,20)/t15-,17+/m0/s1
InChIKeyCBUZUGKDUIATQJ-DOTOQJQBSA-N
XLogP3.46
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-1-phenylpropyl) N-propan-2-ylcarbamate
CID 101083275
(1R,2S)-N,N-dimethyl-1-phenyl-1-propa-1,2-dienoxypropan-2-amine
CID 11138555
(1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 3041454
(2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 163285620
2-[2-(dimethylamino)-2-phenylethyl]-1-propan-2-ylguanidine
CID 111026200
1-phenyl-2,3-di(propan-2-yl)guanidine
CID 11226187
(1S,2R)-1-[[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-N,N-dimethyl-1-phenylpropan-2-amine
CID 15142991
2-[(1R)-2-hydroxy-1-phenylethyl]-1,3-di(propan-2-yl)guanidine
CID 10825467
phenyl 2-(propan-2-ylamino)-2-propan-2-yliminoacetate
CID 15732487
1,2,3-tris[(1S)-1-phenylethyl]guanidine
CID 101384426
(1S,2R)-1-phenyl-N-propan-2-yl-1-propan-2-yloxypropan-2-amine
CID 58932781
(1S,2R)-1-methoxy-1-(4-methoxyphenyl)-N,N-dimethylpropan-2-amine
CID 172635703

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(dimethylamino)-1-phenylpropyl] N,N'-di(propan-2-yl)carbamimidate?
The IUPAC name of [(1S,2S)-2-(dimethylamino)-1-phenylpropyl] N,N'-di(propan-2-yl)carbamimidate (CID 11120307) is [(1S,2S)-2-(dimethylamino)-1-phenylpropyl] N,N'-di(propan-2-yl)carbamimidate.
What is the SMILES notation for [(1S,2S)-2-(dimethylamino)-1-phenylpropyl] N,N'-di(propan-2-yl)carbamimidate?
The canonical SMILES for [(1S,2S)-2-(dimethylamino)-1-phenylpropyl] N,N'-di(propan-2-yl)carbamimidate is CC(C)/N=C(\NC(C)C)O[C@@H](c1ccccc1)[C@H](C)N(C)C.
What is the InChIKey of [(1S,2S)-2-(dimethylamino)-1-phenylpropyl] N,N'-di(propan-2-yl)carbamimidate?
The InChIKey is CBUZUGKDUIATQJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H31N3O/c1-13(2)19-18(20-14(3)4)22-17(15(5)21(6)7)16-11-9-8-10-12-16/h8-15,17H,1-7H3,(H,19,20)/t15-,17+/m0/s1.
What are the key properties of [(1S,2S)-2-(dimethylamino)-1-phenylpropyl] N,N'-di(propan-2-yl)carbamimidate?
[(1S,2S)-2-(dimethylamino)-1-phenylpropyl] N,N'-di(propan-2-yl)carbamimidate has a molecular weight of 305.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(dimethylamino)-1-phenylpropyl] N,N'-di(propan-2-yl)carbamimidate is sourced from PubChem (CID 11120307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).