N-(3-aminopropyl)-N'-methyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide

C19H26F3N5 — CID 178172042

IUPACN-(3-aminopropyl)-N'-methyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide
SMILESC/N=C/N(CCCN)Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1
InChIInChI=1S/C19H26F3N5/c1-14(2)27-12-17(19(20,21)22)25-18(27)16-7-5-15(6-8-16)11-26(13-24-3)10-4-9-23/h5-8,12-14H,4,9-11,23H2,1-3H3/b24-13+
InChIKeyWBBRYZCTCYESPN-ZMOGYAJESA-N
MW381.45 g/mol
LogP3.96
Rot. Bonds8

About N-(3-aminopropyl)-N'-methyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide

N-(3-aminopropyl)-N'-methyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide (PubChem CID 178172042) has the molecular formula C19H26F3N5 and a molecular weight of 381.45 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-methyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N'-methyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide
PubChem CID178172042
Molecular FormulaC19H26F3N5
Molecular Weight381.45 g/mol
Exact Mass381.21
IUPAC NameN-(3-aminopropyl)-N'-methyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide
SMILESC/N=C/N(CCCN)Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1
InChIInChI=1S/C19H26F3N5/c1-14(2)27-12-17(19(20,21)22)25-18(27)16-7-5-15(6-8-16)11-26(13-24-3)10-4-9-23/h5-8,12-14H,4,9-11,23H2,1-3H3/b24-13+
InChIKeyWBBRYZCTCYESPN-ZMOGYAJESA-N
XLogP3.96
TPSA59.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide
CID 178172130
2-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidine-4,5-diamine
CID 175150637
4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine
CID 178172313
N,N-dimethyl-1-[3-methyl-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine;ethane
CID 177140943
N-(2-chloroethyl)-4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,3,5-triazin-2-amine
CID 178172007
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl-sulfamoylamino]-1,3,5-triazine
CID 178172127
methanamine;2-methyl-1-propan-2-yl-4-(trifluoromethyl)imidazole
CID 177004636
2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine
CID 175531945
4-morpholin-4-yl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]but-2-yn-1-amine
CID 178171952
2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid
CID 170973158
2-(2-methoxyphenyl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 177377969
2-(2-fluoro-6-methoxyphenyl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 177377977

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N'-methyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide?
The IUPAC name of N-(3-aminopropyl)-N'-methyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide (CID 178172042) is N-(3-aminopropyl)-N'-methyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide.
What is the SMILES notation for N-(3-aminopropyl)-N'-methyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide?
The canonical SMILES for N-(3-aminopropyl)-N'-methyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide is C/N=C/N(CCCN)Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N'-methyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide?
The InChIKey is WBBRYZCTCYESPN-ZMOGYAJESA-N. The full InChI is InChI=1S/C19H26F3N5/c1-14(2)27-12-17(19(20,21)22)25-18(27)16-7-5-15(6-8-16)11-26(13-24-3)10-4-9-23/h5-8,12-14H,4,9-11,23H2,1-3H3/b24-13+.
What are the key properties of N-(3-aminopropyl)-N'-methyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide?
N-(3-aminopropyl)-N'-methyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide has a molecular weight of 381.45 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N'-methyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide is sourced from PubChem (CID 178172042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).