2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide

C15H29N5O3 — CID 94050726

IUPAC2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide
SMILESC[C@@H]1C[C@H](C)CN(CCCCNC(=O)NC(C(N)=O)C(N)=O)C1
InChIInChI=1S/C15H29N5O3/c1-10-7-11(2)9-20(8-10)6-4-3-5-18-15(23)19-12(13(16)21)14(17)22/h10-12H,3-9H2,1-2H3,(H2,16,21)(H2,17,22)(H2,18,19,23)/t10-,11+
InChIKeyQXINEPNIGYZLPX-PHIMTYICSA-N
MW327.43 g/mol
LogP-0.62
Rot. Bonds8

About 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide

2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide (PubChem CID 94050726) has the molecular formula C15H29N5O3 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide.

Molecular Properties

Compound Name2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide
PubChem CID94050726
Molecular FormulaC15H29N5O3
Molecular Weight327.43 g/mol
Exact Mass327.23
IUPAC Name2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide
SMILESC[C@@H]1C[C@H](C)CN(CCCCNC(=O)NC(C(N)=O)C(N)=O)C1
InChIInChI=1S/C15H29N5O3/c1-10-7-11(2)9-20(8-10)6-4-3-5-18-15(23)19-12(13(16)21)14(17)22/h10-12H,3-9H2,1-2H3,(H2,16,21)(H2,17,22)(H2,18,19,23)/t10-,11+
InChIKeyQXINEPNIGYZLPX-PHIMTYICSA-N
XLogP-0.62
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(1-hydroxybutan-2-yl)urea
CID 110894449
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine
CID 124841464
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide
CID 70842274
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120987
1-amino-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]cyclopentane-1-carboxamide
CID 119852759
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438194
1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea
CID 55931996
3-amino-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]cyclopentane-1-carboxamide
CID 119852751
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-propylguanidine;hydroiodide
CID 111060442
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea
CID 55743624
1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea
CID 55767047
3-amino-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119852750

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide?
The IUPAC name of 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide (CID 94050726) is 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide.
What is the SMILES notation for 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide?
The canonical SMILES for 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide is C[C@@H]1C[C@H](C)CN(CCCCNC(=O)NC(C(N)=O)C(N)=O)C1.
What is the InChIKey of 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide?
The InChIKey is QXINEPNIGYZLPX-PHIMTYICSA-N. The full InChI is InChI=1S/C15H29N5O3/c1-10-7-11(2)9-20(8-10)6-4-3-5-18-15(23)19-12(13(16)21)14(17)22/h10-12H,3-9H2,1-2H3,(H2,16,21)(H2,17,22)(H2,18,19,23)/t10-,11+.
What are the key properties of 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide?
2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide has a molecular weight of 327.43 g/mol, XLogP of -0.62, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide is sourced from PubChem (CID 94050726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).