(1S,3S,4S)-N-[2-(1H-imidazol-2-yl)ethyl]-3-propoxy-4-(propylcarbamoylamino)cyclohexane-1-carboxamide

C19H33N5O3 — CID 155505586

IUPAC(1S,3S,4S)-N-[2-(1H-imidazol-2-yl)ethyl]-3-propoxy-4-(propylcarbamoylamino)cyclohexane-1-carboxamide
SMILESCCCNC(=O)N[C@H]1CC[C@H](C(=O)NCCc2ncc[nH]2)C[C@@H]1OCCC
InChIInChI=1S/C19H33N5O3/c1-3-8-23-19(26)24-15-6-5-14(13-16(15)27-12-4-2)18(25)22-9-7-17-20-10-11-21-17/h10-11,14-16H,3-9,12-13H2,1-2H3,(H,20,21)(H,22,25)(H2,23,24,26)/t14-,15-,16-/m0/s1
InChIKeyQDOFQHBHDXISRE-JYJNAYRXSA-N
MW379.51 g/mol
LogP1.74
Rot. Bonds10

About (1S,3S,4S)-N-[2-(1H-imidazol-2-yl)ethyl]-3-propoxy-4-(propylcarbamoylamino)cyclohexane-1-carboxamide

(1S,3S,4S)-N-[2-(1H-imidazol-2-yl)ethyl]-3-propoxy-4-(propylcarbamoylamino)cyclohexane-1-carboxamide (PubChem CID 155505586) has the molecular formula C19H33N5O3 and a molecular weight of 379.51 g/mol. Its IUPAC name is (1S,3S,4S)-N-[2-(1H-imidazol-2-yl)ethyl]-3-propoxy-4-(propylcarbamoylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-N-[2-(1H-imidazol-2-yl)ethyl]-3-propoxy-4-(propylcarbamoylamino)cyclohexane-1-carboxamide
PubChem CID155505586
Molecular FormulaC19H33N5O3
Molecular Weight379.51 g/mol
Exact Mass379.26
IUPAC Name(1S,3S,4S)-N-[2-(1H-imidazol-2-yl)ethyl]-3-propoxy-4-(propylcarbamoylamino)cyclohexane-1-carboxamide
SMILESCCCNC(=O)N[C@H]1CC[C@H](C(=O)NCCc2ncc[nH]2)C[C@@H]1OCCC
InChIInChI=1S/C19H33N5O3/c1-3-8-23-19(26)24-15-6-5-14(13-16(15)27-12-4-2)18(25)22-9-7-17-20-10-11-21-17/h10-11,14-16H,3-9,12-13H2,1-2H3,(H,20,21)(H,22,25)(H2,23,24,26)/t14-,15-,16-/m0/s1
InChIKeyQDOFQHBHDXISRE-JYJNAYRXSA-N
XLogP1.74
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3R,4R)-3-propoxy-4-(propylcarbamoylamino)-N-[2-(1H-pyrazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 157017225
4-butyl-N-[2-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 115649554
N-[(1R,2R,4S)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-2-propoxycyclohexyl]benzamide
CID 155914964
(1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide
CID 163318882
(1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide
CID 155505918
N-[2-(1H-imidazol-2-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 115668365
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CID 119073659
N-[2-(1H-imidazol-2-yl)ethyl]-3-methyloxolane-2-carboxamide
CID 115735316
N-[3-[2-(1H-imidazol-2-yl)ethylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 115620229
ethane;N-[2-(1H-imidazol-2-yl)ethyl]propanamide
CID 143717261
1-(cyclopropanecarbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]piperidine-3-carboxamide
CID 115620012
1-cyclobutyl-3-[3-(1H-imidazol-2-yl)propyl]urea
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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-N-[2-(1H-imidazol-2-yl)ethyl]-3-propoxy-4-(propylcarbamoylamino)cyclohexane-1-carboxamide?
The IUPAC name of (1S,3S,4S)-N-[2-(1H-imidazol-2-yl)ethyl]-3-propoxy-4-(propylcarbamoylamino)cyclohexane-1-carboxamide (CID 155505586) is (1S,3S,4S)-N-[2-(1H-imidazol-2-yl)ethyl]-3-propoxy-4-(propylcarbamoylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4S)-N-[2-(1H-imidazol-2-yl)ethyl]-3-propoxy-4-(propylcarbamoylamino)cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4S)-N-[2-(1H-imidazol-2-yl)ethyl]-3-propoxy-4-(propylcarbamoylamino)cyclohexane-1-carboxamide is CCCNC(=O)N[C@H]1CC[C@H](C(=O)NCCc2ncc[nH]2)C[C@@H]1OCCC.
What is the InChIKey of (1S,3S,4S)-N-[2-(1H-imidazol-2-yl)ethyl]-3-propoxy-4-(propylcarbamoylamino)cyclohexane-1-carboxamide?
The InChIKey is QDOFQHBHDXISRE-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H33N5O3/c1-3-8-23-19(26)24-15-6-5-14(13-16(15)27-12-4-2)18(25)22-9-7-17-20-10-11-21-17/h10-11,14-16H,3-9,12-13H2,1-2H3,(H,20,21)(H,22,25)(H2,23,24,26)/t14-,15-,16-/m0/s1.
What are the key properties of (1S,3S,4S)-N-[2-(1H-imidazol-2-yl)ethyl]-3-propoxy-4-(propylcarbamoylamino)cyclohexane-1-carboxamide?
(1S,3S,4S)-N-[2-(1H-imidazol-2-yl)ethyl]-3-propoxy-4-(propylcarbamoylamino)cyclohexane-1-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 1.74, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-N-[2-(1H-imidazol-2-yl)ethyl]-3-propoxy-4-(propylcarbamoylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 155505586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).