3-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]propanamide

C10H17N5O — CID 147315077

IUPAC3-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]propanamide
SMILESNC(N)=NCCC(=O)NCCC1=CN=CC1
InChIInChI=1S/C10H17N5O/c11-10(12)15-6-3-9(16)14-5-2-8-1-4-13-7-8/h4,7H,1-3,5-6H2,(H,14,16)(H4,11,12,15)
InChIKeyCYRZNLVJYFCGQL-UHFFFAOYSA-N
MW223.28 g/mol
LogP-0.49
Rot. Bonds6

About 3-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]propanamide

3-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]propanamide (PubChem CID 147315077) has the molecular formula C10H17N5O and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]propanamide
PubChem CID147315077
Molecular FormulaC10H17N5O
Molecular Weight223.28 g/mol
Exact Mass223.14
IUPAC Name3-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]propanamide
SMILESNC(N)=NCCC(=O)NCCC1=CN=CC1
InChIInChI=1S/C10H17N5O/c11-10(12)15-6-3-9(16)14-5-2-8-1-4-13-7-8/h4,7H,1-3,5-6H2,(H,14,16)(H4,11,12,15)
InChIKeyCYRZNLVJYFCGQL-UHFFFAOYSA-N
XLogP-0.49
TPSA105.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3H-pyrrol-4-yl)ethyl]butanamide
CID 59561910
3-amino-N-[2-(3,4-dihydropyridin-5-yl)ethyl]propanamide
CID 123749557
4-amino-N-[2-(3H-pyrrol-4-yl)ethyl]butanamide
CID 146841645
5-amino-N-[2-(3H-pyrrol-4-yl)ethyl]pentanamide
CID 147982421
4-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]butanamide
CID 148211035
2-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]acetamide
CID 148472606
N-[2-(3H-pyrrol-4-yl)ethyl]propanamide
CID 159709332

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]propanamide?
The IUPAC name of 3-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]propanamide (CID 147315077) is 3-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]propanamide.
What is the SMILES notation for 3-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]propanamide?
The canonical SMILES for 3-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]propanamide is NC(N)=NCCC(=O)NCCC1=CN=CC1.
What is the InChIKey of 3-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]propanamide?
The InChIKey is CYRZNLVJYFCGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O/c11-10(12)15-6-3-9(16)14-5-2-8-1-4-13-7-8/h4,7H,1-3,5-6H2,(H,14,16)(H4,11,12,15).
What are the key properties of 3-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]propanamide?
3-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]propanamide has a molecular weight of 223.28 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-N-[2-(3H-pyrrol-4-yl)ethyl]propanamide is sourced from PubChem (CID 147315077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).