(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide

C26H40N4O2 — CID 23940908

IUPAC(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide
SMILESNCC1CCC(CNC(=O)[C@H]2CC(NCCc3ccccc3)CCN2C(=O)C2CC2)CC1
InChIInChI=1S/C26H40N4O2/c27-17-20-6-8-21(9-7-20)18-29-25(31)24-16-23(13-15-30(24)26(32)22-10-11-22)28-14-12-19-4-2-1-3-5-19/h1-5,20-24,28H,6-18,27H2,(H,29,31)/t20?,21?,23?,24-/m1/s1
InChIKeyYTDJQKBAIQSJOF-NKNAICGTSA-N
MW440.63 g/mol
LogP2.47
Rot. Bonds9

About (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide

(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide (PubChem CID 23940908) has the molecular formula C26H40N4O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide
PubChem CID23940908
Molecular FormulaC26H40N4O2
Molecular Weight440.63 g/mol
Exact Mass440.32
IUPAC Name(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide
SMILESNCC1CCC(CNC(=O)[C@H]2CC(NCCc3ccccc3)CCN2C(=O)C2CC2)CC1
InChIInChI=1S/C26H40N4O2/c27-17-20-6-8-21(9-7-20)18-29-25(31)24-16-23(13-15-30(24)26(32)22-10-11-22)28-14-12-19-4-2-1-3-5-19/h1-5,20-24,28H,6-18,27H2,(H,29,31)/t20?,21?,23?,24-/m1/s1
InChIKeyYTDJQKBAIQSJOF-NKNAICGTSA-N
XLogP2.47
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide (CID 23940908) is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide is NCC1CCC(CNC(=O)[C@H]2CC(NCCc3ccccc3)CCN2C(=O)C2CC2)CC1.
What is the InChIKey of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide?
The InChIKey is YTDJQKBAIQSJOF-NKNAICGTSA-N. The full InChI is InChI=1S/C26H40N4O2/c27-17-20-6-8-21(9-7-20)18-29-25(31)24-16-23(13-15-30(24)26(32)22-10-11-22)28-14-12-19-4-2-1-3-5-19/h1-5,20-24,28H,6-18,27H2,(H,29,31)/t20?,21?,23?,24-/m1/s1.
What are the key properties of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide?
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide has a molecular weight of 440.63 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide is sourced from PubChem (CID 23940908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).