2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine

C27H33FN2O2 — CID 137428309

IUPAC2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine
SMILESC=C(OCc1ccccc1)N1CCC(F)(CNC2CC2c2ccc3c(c2)CCCO3)CC1
InChIInChI=1S/C27H33FN2O2/c1-20(32-18-21-6-3-2-4-7-21)30-13-11-27(28,12-14-30)19-29-25-17-24(25)22-9-10-26-23(16-22)8-5-15-31-26/h2-4,6-7,9-10,16,24-25,29H,1,5,8,11-15,17-19H2
InChIKeyKEBCYCBIWRUDQW-UHFFFAOYSA-N
MW436.57 g/mol
LogP4.95
Rot. Bonds8

About 2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine

2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine (PubChem CID 137428309) has the molecular formula C27H33FN2O2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine
PubChem CID137428309
Molecular FormulaC27H33FN2O2
Molecular Weight436.57 g/mol
Exact Mass436.25
IUPAC Name2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine
SMILESC=C(OCc1ccccc1)N1CCC(F)(CNC2CC2c2ccc3c(c2)CCCO3)CC1
InChIInChI=1S/C27H33FN2O2/c1-20(32-18-21-6-3-2-4-7-21)30-13-11-27(28,12-14-30)19-29-25-17-24(25)22-9-10-26-23(16-22)8-5-15-31-26/h2-4,6-7,9-10,16,24-25,29H,1,5,8,11-15,17-19H2
InChIKeyKEBCYCBIWRUDQW-UHFFFAOYSA-N
XLogP4.95
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 130453404
4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid
CID 130453400
benzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate
CID 175748336
benzyl 4-[[[(1R,2S)-2-(2-acetylphenyl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate
CID 142749612
4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid
CID 137422500
furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 137422499
1-[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 130453521
(1-methylpiperidin-4-yl)methyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 137422455
(2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155588186
N-[[1-(aminomethyl)cyclobutyl]methyl]-1-(3,4-dihydro-2H-chromen-6-yl)methanamine
CID 115245808
2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 175748341
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine (CID 137428309) is 2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine is C=C(OCc1ccccc1)N1CCC(F)(CNC2CC2c2ccc3c(c2)CCCO3)CC1.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine?
The InChIKey is KEBCYCBIWRUDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O2/c1-20(32-18-21-6-3-2-4-7-21)30-13-11-27(28,12-14-30)19-29-25-17-24(25)22-9-10-26-23(16-22)8-5-15-31-26/h2-4,6-7,9-10,16,24-25,29H,1,5,8,11-15,17-19H2.
What are the key properties of 2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine?
2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine has a molecular weight of 436.57 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 137428309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).