2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide

C13H25N5O4 — CID 94187394

IUPAC2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide
SMILESCC(C)[C@@H](CNC(=O)NC(C(N)=O)C(N)=O)N1CCOCC1
InChIInChI=1S/C13H25N5O4/c1-8(2)9(18-3-5-22-6-4-18)7-16-13(21)17-10(11(14)19)12(15)20/h8-10H,3-7H2,1-2H3,(H2,14,19)(H2,15,20)(H2,16,17,21)/t9-/m1/s1
InChIKeyTYGSNLKWMXFIBD-SECBINFHSA-N
MW315.37 g/mol
LogP-2.02
Rot. Bonds7

About 2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide

2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide (PubChem CID 94187394) has the molecular formula C13H25N5O4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide.

Molecular Properties

Compound Name2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide
PubChem CID94187394
Molecular FormulaC13H25N5O4
Molecular Weight315.37 g/mol
Exact Mass315.19
IUPAC Name2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide
SMILESCC(C)[C@@H](CNC(=O)NC(C(N)=O)C(N)=O)N1CCOCC1
InChIInChI=1S/C13H25N5O4/c1-8(2)9(18-3-5-22-6-4-18)7-16-13(21)17-10(11(14)19)12(15)20/h8-10H,3-7H2,1-2H3,(H2,14,19)(H2,15,20)(H2,16,17,21)/t9-/m1/s1
InChIKeyTYGSNLKWMXFIBD-SECBINFHSA-N
XLogP-2.02
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
3-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111931725
1-tert-butyl-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110967142
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-propylguanidine
CID 111228645
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111930476
N-(3-methyl-2-morpholin-4-ylbutyl)pyrrolidine-3-carboxamide
CID 119841324
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea
CID 95126429
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea
CID 51082704
5-fluoro-3-N-(3-methyl-2-morpholin-4-ylbutyl)benzene-1,3-dicarboxamide
CID 167837572
1-(2-ethylsulfonylethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111932030
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111930526
1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111868560

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide?
The IUPAC name of 2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide (CID 94187394) is 2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide.
What is the SMILES notation for 2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide?
The canonical SMILES for 2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide is CC(C)[C@@H](CNC(=O)NC(C(N)=O)C(N)=O)N1CCOCC1.
What is the InChIKey of 2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide?
The InChIKey is TYGSNLKWMXFIBD-SECBINFHSA-N. The full InChI is InChI=1S/C13H25N5O4/c1-8(2)9(18-3-5-22-6-4-18)7-16-13(21)17-10(11(14)19)12(15)20/h8-10H,3-7H2,1-2H3,(H2,14,19)(H2,15,20)(H2,16,17,21)/t9-/m1/s1.
What are the key properties of 2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide?
2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide has a molecular weight of 315.37 g/mol, XLogP of -2.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide is sourced from PubChem (CID 94187394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).