(2R)-2-[[4-(aminomethyl)cyclohexyl]amino]-N-[(3S)-pent-1-en-3-yl]-N-propylpropanamide

C18H35N3O — CID 142354255

IUPAC(2R)-2-[[4-(aminomethyl)cyclohexyl]amino]-N-[(3S)-pent-1-en-3-yl]-N-propylpropanamide
SMILESC=C[C@H](CC)N(CCC)C(=O)[C@@H](C)NC1CCC(CN)CC1
InChIInChI=1S/C18H35N3O/c1-5-12-21(17(6-2)7-3)18(22)14(4)20-16-10-8-15(13-19)9-11-16/h6,14-17,20H,2,5,7-13,19H2,1,3-4H3/t14-,15?,16?,17-/m1/s1
InChIKeyJKVSGOHTPQOYKY-RDHHWEPZSA-N
MW309.50 g/mol
LogP2.69
Rot. Bonds9

About (2R)-2-[[4-(aminomethyl)cyclohexyl]amino]-N-[(3S)-pent-1-en-3-yl]-N-propylpropanamide

(2R)-2-[[4-(aminomethyl)cyclohexyl]amino]-N-[(3S)-pent-1-en-3-yl]-N-propylpropanamide (PubChem CID 142354255) has the molecular formula C18H35N3O and a molecular weight of 309.50 g/mol. Its IUPAC name is (2R)-2-[[4-(aminomethyl)cyclohexyl]amino]-N-[(3S)-pent-1-en-3-yl]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(aminomethyl)cyclohexyl]amino]-N-[(3S)-pent-1-en-3-yl]-N-propylpropanamide
PubChem CID142354255
Molecular FormulaC18H35N3O
Molecular Weight309.50 g/mol
Exact Mass309.28
IUPAC Name(2R)-2-[[4-(aminomethyl)cyclohexyl]amino]-N-[(3S)-pent-1-en-3-yl]-N-propylpropanamide
SMILESC=C[C@H](CC)N(CCC)C(=O)[C@@H](C)NC1CCC(CN)CC1
InChIInChI=1S/C18H35N3O/c1-5-12-21(17(6-2)7-3)18(22)14(4)20-16-10-8-15(13-19)9-11-16/h6,14-17,20H,2,5,7-13,19H2,1,3-4H3/t14-,15?,16?,17-/m1/s1
InChIKeyJKVSGOHTPQOYKY-RDHHWEPZSA-N
XLogP2.69
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(aminomethyl)cyclohexyl]amino]-N-[(3S)-pent-1-en-3-yl]-N-propylpropanamide?
The IUPAC name of (2R)-2-[[4-(aminomethyl)cyclohexyl]amino]-N-[(3S)-pent-1-en-3-yl]-N-propylpropanamide (CID 142354255) is (2R)-2-[[4-(aminomethyl)cyclohexyl]amino]-N-[(3S)-pent-1-en-3-yl]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[[4-(aminomethyl)cyclohexyl]amino]-N-[(3S)-pent-1-en-3-yl]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[[4-(aminomethyl)cyclohexyl]amino]-N-[(3S)-pent-1-en-3-yl]-N-propylpropanamide is C=C[C@H](CC)N(CCC)C(=O)[C@@H](C)NC1CCC(CN)CC1.
What is the InChIKey of (2R)-2-[[4-(aminomethyl)cyclohexyl]amino]-N-[(3S)-pent-1-en-3-yl]-N-propylpropanamide?
The InChIKey is JKVSGOHTPQOYKY-RDHHWEPZSA-N. The full InChI is InChI=1S/C18H35N3O/c1-5-12-21(17(6-2)7-3)18(22)14(4)20-16-10-8-15(13-19)9-11-16/h6,14-17,20H,2,5,7-13,19H2,1,3-4H3/t14-,15?,16?,17-/m1/s1.
What are the key properties of (2R)-2-[[4-(aminomethyl)cyclohexyl]amino]-N-[(3S)-pent-1-en-3-yl]-N-propylpropanamide?
(2R)-2-[[4-(aminomethyl)cyclohexyl]amino]-N-[(3S)-pent-1-en-3-yl]-N-propylpropanamide has a molecular weight of 309.50 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(aminomethyl)cyclohexyl]amino]-N-[(3S)-pent-1-en-3-yl]-N-propylpropanamide is sourced from PubChem (CID 142354255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).