N-[5-(cyclopropylmethylamino)-6-(hydroxymethyl)-4-methanimidoyl-2-pyridinyl]formamide;ethane;N-methyl-1-phenylethanamine

C23H35N5O2 — CID 145099809

IUPACN-[5-(cyclopropylmethylamino)-6-(hydroxymethyl)-4-methanimidoyl-2-pyridinyl]formamide;ethane;N-methyl-1-phenylethanamine
SMILESCC.CNC(C)c1ccccc1.[H]/N=C/c1cc(NC=O)nc(CO)c1NCC1CC1
InChIInChI=1S/C12H16N4O2.C9H13N.C2H6/c13-4-9-3-11(15-7-18)16-10(6-17)12(9)14-5-8-1-2-8;1-8(10-2)9-6-4-3-5-7-9;1-2/h3-4,7-8,13-14,17H,1-2,5-6H2,(H,15,16,18);3-8,10H,1-2H3;1-2H3/b13-4+;;
InChIKeyCYFRCQWDEVOEPQ-CXALCSDVSA-N
MW413.57 g/mol
LogP3.95
Rot. Bonds9

About N-[5-(cyclopropylmethylamino)-6-(hydroxymethyl)-4-methanimidoyl-2-pyridinyl]formamide;ethane;N-methyl-1-phenylethanamine

N-[5-(cyclopropylmethylamino)-6-(hydroxymethyl)-4-methanimidoyl-2-pyridinyl]formamide;ethane;N-methyl-1-phenylethanamine (PubChem CID 145099809) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[5-(cyclopropylmethylamino)-6-(hydroxymethyl)-4-methanimidoyl-2-pyridinyl]formamide;ethane;N-methyl-1-phenylethanamine.

Molecular Properties

Compound NameN-[5-(cyclopropylmethylamino)-6-(hydroxymethyl)-4-methanimidoyl-2-pyridinyl]formamide;ethane;N-methyl-1-phenylethanamine
PubChem CID145099809
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC NameN-[5-(cyclopropylmethylamino)-6-(hydroxymethyl)-4-methanimidoyl-2-pyridinyl]formamide;ethane;N-methyl-1-phenylethanamine
SMILESCC.CNC(C)c1ccccc1.[H]/N=C/c1cc(NC=O)nc(CO)c1NCC1CC1
InChIInChI=1S/C12H16N4O2.C9H13N.C2H6/c13-4-9-3-11(15-7-18)16-10(6-17)12(9)14-5-8-1-2-8;1-8(10-2)9-6-4-3-5-7-9;1-2/h3-4,7-8,13-14,17H,1-2,5-6H2,(H,15,16,18);3-8,10H,1-2H3;1-2H3/b13-4+;;
InChIKeyCYFRCQWDEVOEPQ-CXALCSDVSA-N
XLogP3.95
TPSA110.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclopropylmethylamino)-6-(hydroxymethyl)-4-methanimidoyl-2-pyridinyl]formamide;ethane;N-methyl-1-phenylethanamine?
The IUPAC name of N-[5-(cyclopropylmethylamino)-6-(hydroxymethyl)-4-methanimidoyl-2-pyridinyl]formamide;ethane;N-methyl-1-phenylethanamine (CID 145099809) is N-[5-(cyclopropylmethylamino)-6-(hydroxymethyl)-4-methanimidoyl-2-pyridinyl]formamide;ethane;N-methyl-1-phenylethanamine.
What is the SMILES notation for N-[5-(cyclopropylmethylamino)-6-(hydroxymethyl)-4-methanimidoyl-2-pyridinyl]formamide;ethane;N-methyl-1-phenylethanamine?
The canonical SMILES for N-[5-(cyclopropylmethylamino)-6-(hydroxymethyl)-4-methanimidoyl-2-pyridinyl]formamide;ethane;N-methyl-1-phenylethanamine is CC.CNC(C)c1ccccc1.[H]/N=C/c1cc(NC=O)nc(CO)c1NCC1CC1.
What is the InChIKey of N-[5-(cyclopropylmethylamino)-6-(hydroxymethyl)-4-methanimidoyl-2-pyridinyl]formamide;ethane;N-methyl-1-phenylethanamine?
The InChIKey is CYFRCQWDEVOEPQ-CXALCSDVSA-N. The full InChI is InChI=1S/C12H16N4O2.C9H13N.C2H6/c13-4-9-3-11(15-7-18)16-10(6-17)12(9)14-5-8-1-2-8;1-8(10-2)9-6-4-3-5-7-9;1-2/h3-4,7-8,13-14,17H,1-2,5-6H2,(H,15,16,18);3-8,10H,1-2H3;1-2H3/b13-4+;;.
What are the key properties of N-[5-(cyclopropylmethylamino)-6-(hydroxymethyl)-4-methanimidoyl-2-pyridinyl]formamide;ethane;N-methyl-1-phenylethanamine?
N-[5-(cyclopropylmethylamino)-6-(hydroxymethyl)-4-methanimidoyl-2-pyridinyl]formamide;ethane;N-methyl-1-phenylethanamine has a molecular weight of 413.57 g/mol, XLogP of 3.95, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclopropylmethylamino)-6-(hydroxymethyl)-4-methanimidoyl-2-pyridinyl]formamide;ethane;N-methyl-1-phenylethanamine is sourced from PubChem (CID 145099809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).