trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide

C20H21N3O — CID 97084572

IUPACtrans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide
SMILESO=C(NCCCn1ccnc1)[C@H]1C[C@@H]1c1ccc2ccccc2c1
InChIInChI=1S/C20H21N3O/c24-20(22-8-3-10-23-11-9-21-14-23)19-13-18(19)17-7-6-15-4-1-2-5-16(15)12-17/h1-2,4-7,9,11-12,14,18-19H,3,8,10,13H2,(H,22,24)/t18-,19+/m1/s1
InChIKeyPDJFUEDSJUUHGP-MOPGFXCFSA-N
MW319.41 g/mol
LogP3.35
Rot. Bonds6

About trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide

trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide (PubChem CID 97084572) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide
PubChem CID97084572
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Nametrans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide
SMILESO=C(NCCCn1ccnc1)[C@H]1C[C@@H]1c1ccc2ccccc2c1
InChIInChI=1S/C20H21N3O/c24-20(22-8-3-10-23-11-9-21-14-23)19-13-18(19)17-7-6-15-4-1-2-5-16(15)12-17/h1-2,4-7,9,11-12,14,18-19H,3,8,10,13H2,(H,22,24)/t18-,19+/m1/s1
InChIKeyPDJFUEDSJUUHGP-MOPGFXCFSA-N
XLogP3.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide
CID 119384164
4-imidazol-1-yl-N-(naphthalen-2-ylmethyl)butan-1-amine
CID 61071099
N-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide
CID 4637422
(2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94182707
N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide
CID 110485164
2-(4-fluorophenyl)-N-(2-naphthalen-2-ylethyl)cyclopropane-1-carboxamide
CID 78866705
1-(4-imidazol-1-ylbutyl)-3-[(2-phenylcyclopropyl)methyl]urea
CID 71931711
trans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 94144410
2-(4-chlorophenyl)-N-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxamide
CID 19332301
3-imidazol-1-yl-1-naphthalen-2-ylpropan-1-one
CID 3058924
2-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 43810264
cis-(1S,2R)-2-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 51888066

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide (CID 97084572) is trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide is O=C(NCCCn1ccnc1)[C@H]1C[C@@H]1c1ccc2ccccc2c1.
What is the InChIKey of trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide?
The InChIKey is PDJFUEDSJUUHGP-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H21N3O/c24-20(22-8-3-10-23-11-9-21-14-23)19-13-18(19)17-7-6-15-4-1-2-5-16(15)12-17/h1-2,4-7,9,11-12,14,18-19H,3,8,10,13H2,(H,22,24)/t18-,19+/m1/s1.
What are the key properties of trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 97084572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).