N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide

C13H19N5O — CID 68687226

IUPACN-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2ccc(N=C(N)N)cc2)C1
InChIInChI=1S/C13H19N5O/c1-9(19)16-11-6-7-18(8-11)12-4-2-10(3-5-12)17-13(14)15/h2-5,11H,6-8H2,1H3,(H,16,19)(H4,14,15,17)/t11-/m0/s1
InChIKeyOWQBGGWOISZPSK-NSHDSACASA-N
MW261.33 g/mol
LogP0.31
Rot. Bonds3

About N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide (PubChem CID 68687226) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide
PubChem CID68687226
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC NameN-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2ccc(N=C(N)N)cc2)C1
InChIInChI=1S/C13H19N5O/c1-9(19)16-11-6-7-18(8-11)12-4-2-10(3-5-12)17-13(14)15/h2-5,11H,6-8H2,1H3,(H,16,19)(H4,14,15,17)/t11-/m0/s1
InChIKeyOWQBGGWOISZPSK-NSHDSACASA-N
XLogP0.31
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634
N-[1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]acetamide
CID 138534083
N-(1-phenylpiperidin-4-yl)acetamide;hydrochloride
CID 155657873
2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid
CID 113402594
N-[1-[5-amino-6-(dimethylamino)-2-pyridinyl]pyrrolidin-3-yl]acetamide
CID 22598704
4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide
CID 174677274
2-amino-N-[1-(4-bromophenyl)pyrrolidin-3-yl]acetamide
CID 119876264
1-cyclopropyl-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 95312527
N-[1-[(1R,2R)-2-hydroxycyclopentyl]pyrrolidin-3-yl]acetamide
CID 102734934
2-(tert-butylamino)-N-[[1-[4-(diaminomethylideneamino)phenyl]piperidin-3-yl]methyl]acetamide
CID 174196818
[1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid
CID 87405577
N-[1-[6-(3-acetamidopyrrolidin-1-yl)-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 138033621

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide (CID 68687226) is N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(c2ccc(N=C(N)N)cc2)C1.
What is the InChIKey of N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide?
The InChIKey is OWQBGGWOISZPSK-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N5O/c1-9(19)16-11-6-7-18(8-11)12-4-2-10(3-5-12)17-13(14)15/h2-5,11H,6-8H2,1H3,(H,16,19)(H4,14,15,17)/t11-/m0/s1.
What are the key properties of N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide?
N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide has a molecular weight of 261.33 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 68687226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).