N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide

C15H30N4O4 — CID 123674154

IUPACN-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)OC1C=C(C(O)O)CC(NC(N)N)C1NC(C)=O
InChIInChI=1S/C15H30N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h7,10-15,19,21-22H,4-6,16-17H2,1-3H3,(H,18,20)
InChIKeyICVIOXOTTPCHPX-UHFFFAOYSA-N
MW330.43 g/mol
LogP-1.14
Rot. Bonds8

About N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide

N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (PubChem CID 123674154) has the molecular formula C15H30N4O4 and a molecular weight of 330.43 g/mol. Its IUPAC name is N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
PubChem CID123674154
Molecular FormulaC15H30N4O4
Molecular Weight330.43 g/mol
Exact Mass330.23
IUPAC NameN-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)OC1C=C(C(O)O)CC(NC(N)N)C1NC(C)=O
InChIInChI=1S/C15H30N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h7,10-15,19,21-22H,4-6,16-17H2,1-3H3,(H,18,20)
InChIKeyICVIOXOTTPCHPX-UHFFFAOYSA-N
XLogP-1.14
TPSA142.86 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 5-1.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (CID 123674154) is N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is CCC(CC)OC1C=C(C(O)O)CC(NC(N)N)C1NC(C)=O.
What is the InChIKey of N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The InChIKey is ICVIOXOTTPCHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h7,10-15,19,21-22H,4-6,16-17H2,1-3H3,(H,18,20).
What are the key properties of N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide has a molecular weight of 330.43 g/mol, XLogP of -1.14, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 123674154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).