(2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide

C13H20N4O2 — CID 59749242

IUPAC(2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide
SMILES[H]/N=C(\N)c1cccc(OCCCNC(=O)[C@H](C)N)c1
InChIInChI=1S/C13H20N4O2/c1-9(14)13(18)17-6-3-7-19-11-5-2-4-10(8-11)12(15)16/h2,4-5,8-9H,3,6-7,14H2,1H3,(H3,15,16)(H,17,18)/t9-/m0/s1
InChIKeyWNLSHQQDEFMMHS-VIFPVBQESA-N
MW264.33 g/mol
LogP0.20
Rot. Bonds7

About (2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide

(2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide (PubChem CID 59749242) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide
PubChem CID59749242
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name(2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide
SMILES[H]/N=C(\N)c1cccc(OCCCNC(=O)[C@H](C)N)c1
InChIInChI=1S/C13H20N4O2/c1-9(14)13(18)17-6-3-7-19-11-5-2-4-10(8-11)12(15)16/h2,4-5,8-9H,3,6-7,14H2,1H3,(H3,15,16)(H,17,18)/t9-/m0/s1
InChIKeyWNLSHQQDEFMMHS-VIFPVBQESA-N
XLogP0.20
TPSA114.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3-carbamimidoylphenyl) (2S)-2-aminopropanoate
CID 68930399
N-[2-(3-carbamimidoylphenoxy)ethyl]-3-(4-carbamimidoylphenyl)prop-2-enamide
CID 73411479
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
2-amino-N-[2-(3-chlorophenoxy)ethyl]propanamide;hydrochloride
CID 119295698
3-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 24702581
2-amino-N-(2-phenoxyethyl)propanamide;hydrochloride
CID 119268582
1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea
CID 100961082
3-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 115514127
(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
3-butan-2-yloxybenzenecarboximidamide
CID 42656931
(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296638
(2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68830728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide (CID 59749242) is (2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide is [H]/N=C(\N)c1cccc(OCCCNC(=O)[C@H](C)N)c1.
What is the InChIKey of (2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide?
The InChIKey is WNLSHQQDEFMMHS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N4O2/c1-9(14)13(18)17-6-3-7-19-11-5-2-4-10(8-11)12(15)16/h2,4-5,8-9H,3,6-7,14H2,1H3,(H3,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide?
(2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide has a molecular weight of 264.33 g/mol, XLogP of 0.20, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide is sourced from PubChem (CID 59749242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).