1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine

C21H27N5O — CID 172855072

IUPAC1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\NC#N)NC[C@H](Cc2ccccc2)N(C)C)cc1
InChIInChI=1S/C21H27N5O/c1-26(2)19(13-17-7-5-4-6-8-17)15-24-21(25-16-22)23-14-18-9-11-20(27-3)12-10-18/h4-12,19H,13-15H2,1-3H3,(H2,23,24,25)/t19-/m0/s1
InChIKeyYOXRMZQVLYUDTC-IBGZPJMESA-N
MW365.48 g/mol
LogP2.38
Rot. Bonds8

About 1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine

1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 172855072) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine
PubChem CID172855072
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\NC#N)NC[C@H](Cc2ccccc2)N(C)C)cc1
InChIInChI=1S/C21H27N5O/c1-26(2)19(13-17-7-5-4-6-8-17)15-24-21(25-16-22)23-14-18-9-11-20(27-3)12-10-18/h4-12,19H,13-15H2,1-3H3,(H2,23,24,25)/t19-/m0/s1
InChIKeyYOXRMZQVLYUDTC-IBGZPJMESA-N
XLogP2.38
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377404
N-[2-(dimethylamino)-3-phenylpropyl]-3-(4-methoxyphenyl)propanamide
CID 51186444
1-cyano-2-[(4-methoxyphenyl)methyl]guanidine
CID 71332508
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969992
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969991
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181866
2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine
CID 111067522
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243533
1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710350
N-[2-(dimethylamino)-3-phenylpropyl]-3-methoxynaphthalene-2-carboxamide
CID 18109898

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine (CID 172855072) is 1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine is COc1ccc(C/N=C(\NC#N)NC[C@H](Cc2ccccc2)N(C)C)cc1.
What is the InChIKey of 1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is YOXRMZQVLYUDTC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N5O/c1-26(2)19(13-17-7-5-4-6-8-17)15-24-21(25-16-22)23-14-18-9-11-20(27-3)12-10-18/h4-12,19H,13-15H2,1-3H3,(H2,23,24,25)/t19-/m0/s1.
What are the key properties of 1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine?
1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 365.48 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 172855072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).