2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide

C20H39N5O2 — CID 163302899

IUPAC2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide
SMILESCC(C)NC=O.CC1CCCN1C(=O)C(N(N)/C=C(\N)C1CC1)C(C)(C)C
InChIInChI=1S/C16H30N4O.C4H9NO/c1-11-6-5-9-19(11)15(21)14(16(2,3)4)20(18)10-13(17)12-7-8-12;1-4(2)5-3-6/h10-12,14H,5-9,17-18H2,1-4H3;3-4H,1-2H3,(H,5,6)/b13-10-;
InChIKeyDWQLIVLIUAWWRA-ALUHPYBCSA-N
MW381.57 g/mol
LogP1.94
Rot. Bonds6

About 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide

2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide (PubChem CID 163302899) has the molecular formula C20H39N5O2 and a molecular weight of 381.57 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide.

Molecular Properties

Compound Name2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide
PubChem CID163302899
Molecular FormulaC20H39N5O2
Molecular Weight381.57 g/mol
Exact Mass381.31
IUPAC Name2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide
SMILESCC(C)NC=O.CC1CCCN1C(=O)C(N(N)/C=C(\N)C1CC1)C(C)(C)C
InChIInChI=1S/C16H30N4O.C4H9NO/c1-11-6-5-9-19(11)15(21)14(16(2,3)4)20(18)10-13(17)12-7-8-12;1-4(2)5-3-6/h10-12,14H,5-9,17-18H2,1-4H3;3-4H,1-2H3,(H,5,6)/b13-10-;
InChIKeyDWQLIVLIUAWWRA-ALUHPYBCSA-N
XLogP1.94
TPSA104.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide?
The IUPAC name of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide (CID 163302899) is 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide.
What is the SMILES notation for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide?
The canonical SMILES for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide is CC(C)NC=O.CC1CCCN1C(=O)C(N(N)/C=C(\N)C1CC1)C(C)(C)C.
What is the InChIKey of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide?
The InChIKey is DWQLIVLIUAWWRA-ALUHPYBCSA-N. The full InChI is InChI=1S/C16H30N4O.C4H9NO/c1-11-6-5-9-19(11)15(21)14(16(2,3)4)20(18)10-13(17)12-7-8-12;1-4(2)5-3-6/h10-12,14H,5-9,17-18H2,1-4H3;3-4H,1-2H3,(H,5,6)/b13-10-;.
What are the key properties of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide?
2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide has a molecular weight of 381.57 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide is sourced from PubChem (CID 163302899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).